(5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate

C119H148O20 — CID 158488513

IUPAC(5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate
SMILESCCC(CC(C)(OC(=O)c1ccccc1)C(C)C)OC(=O)c1ccccc1.CCC(CC(CC)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCC(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.CCCC(CC)(CC(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCCC(CC)(CC(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4.2C24H30O4.2C23H28O4/c1-4-7-18-25(6-3,29-24(27)21-16-12-9-13-17-21)19-22(5-2)28-23(26)20-14-10-8-11-15-20;1-4-17-24(6-3,28-23(26)20-15-11-8-12-16-20)18-21(5-2)27-22(25)19-13-9-7-10-14-19;1-4-13-20(21(5-2)27-23(25)18-14-9-7-10-15-18)22(6-3)28-24(26)19-16-11-8-12-17-19;1-5-20(26-21(24)18-12-8-6-9-13-18)16-23(4,17(2)3)27-22(25)19-14-10-7-11-15-19;1-4-20(26-21(24)18-13-9-7-10-14-18)17-23(5-2,6-3)27-22(25)19-15-11-8-12-16-19/h8-17,22H,4-7,18-19H2,1-3H3;7-16,21H,4-6,17-18H2,1-3H3;7-12,14-17,20-22H,4-6,13H2,1-3H3;6-15,17,20H,5,16H2,1-4H3;7-16,20H,4-6,17H2,1-3H3
InChIKeyHIKDIVNHZFZEMT-UHFFFAOYSA-N
MW1898.47 g/mol
LogP28.41
Rot. Bonds48

About (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate

(5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate (PubChem CID 158488513) has the molecular formula C119H148O20 and a molecular weight of 1898.47 g/mol. Its IUPAC name is (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate
PubChem CID158488513
Molecular FormulaC119H148O20
Molecular Weight1898.47 g/mol
Exact Mass1897.06
IUPAC Name(5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate
SMILESCCC(CC(C)(OC(=O)c1ccccc1)C(C)C)OC(=O)c1ccccc1.CCC(CC(CC)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCC(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.CCCC(CC)(CC(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCCC(CC)(CC(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4.2C24H30O4.2C23H28O4/c1-4-7-18-25(6-3,29-24(27)21-16-12-9-13-17-21)19-22(5-2)28-23(26)20-14-10-8-11-15-20;1-4-17-24(6-3,28-23(26)20-15-11-8-12-16-20)18-21(5-2)27-22(25)19-13-9-7-10-14-19;1-4-13-20(21(5-2)27-23(25)18-14-9-7-10-15-18)22(6-3)28-24(26)19-16-11-8-12-17-19;1-5-20(26-21(24)18-12-8-6-9-13-18)16-23(4,17(2)3)27-22(25)19-14-10-7-11-15-19;1-4-20(26-21(24)18-13-9-7-10-14-18)17-23(5-2,6-3)27-22(25)19-15-11-8-12-16-19/h8-17,22H,4-7,18-19H2,1-3H3;7-16,21H,4-6,17-18H2,1-3H3;7-12,14-17,20-22H,4-6,13H2,1-3H3;6-15,17,20H,5,16H2,1-4H3;7-16,20H,4-6,17H2,1-3H3
InChIKeyHIKDIVNHZFZEMT-UHFFFAOYSA-N
XLogP28.41
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.47
LogP ≤ 528.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate with MolForge

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Related Compounds

(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
octan-3-yl benzoate
CID 12820016
(5-benzoyloxy-5-ethyl-3-methyloctan-3-yl) benzoate;(5-benzoyloxy-5-ethyl-4-methyloctan-3-yl) benzoate;(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate;(5-benzoyloxy-5-methyl-4-propylheptan-3-yl) benzoate
CID 158816512
(6-benzoyloxy-5-butylnonan-4-yl) benzoate;(6-benzoyloxy-5,5-dibutylnonan-4-yl) benzoate;(6-benzoyloxy-5,5-diethylnonan-4-yl) benzoate;(6-benzoyloxy-5,5-dimethylnonan-4-yl) benzoate;(6-benzoyloxy-5,5-dipropylnonan-4-yl) benzoate;(6-benzoyloxy-6-ethyl-5-methylnonan-4-yl) benzoate;(6-benzoyloxy-5-ethylnonan-4-yl) benzoate;(6-benzoyloxy-5-methylnonan-4-yl) benzoate;6-benzoyloxynonan-4-yl benzoate;(6-benzoyloxy-5-phenylnonan-4-yl) benzoate;(6-benzoyloxy-5-propylnonan-4-yl) benzoate
CID 173138356
4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
CID 121293559
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(5-benzoyloxy-2,5-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-3,5-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-4,4-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-4,5-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-6,6-dimethylheptan-3-yl) benzoate
CID 158921023
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate?
The IUPAC name of (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate (CID 158488513) is (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate is CCC(CC(C)(OC(=O)c1ccccc1)C(C)C)OC(=O)c1ccccc1.CCC(CC(CC)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCC(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.CCCC(CC)(CC(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCCC(CC)(CC(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate?
The InChIKey is HIKDIVNHZFZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4.2C24H30O4.2C23H28O4/c1-4-7-18-25(6-3,29-24(27)21-16-12-9-13-17-21)19-22(5-2)28-23(26)20-14-10-8-11-15-20;1-4-17-24(6-3,28-23(26)20-15-11-8-12-16-20)18-21(5-2)27-22(25)19-13-9-7-10-14-19;1-4-13-20(21(5-2)27-23(25)18-14-9-7-10-15-18)22(6-3)28-24(26)19-16-11-8-12-17-19;1-5-20(26-21(24)18-12-8-6-9-13-18)16-23(4,17(2)3)27-22(25)19-14-10-7-11-15-19;1-4-20(26-21(24)18-13-9-7-10-14-18)17-23(5-2,6-3)27-22(25)19-15-11-8-12-16-19/h8-17,22H,4-7,18-19H2,1-3H3;7-16,21H,4-6,17-18H2,1-3H3;7-12,14-17,20-22H,4-6,13H2,1-3H3;6-15,17,20H,5,16H2,1-4H3;7-16,20H,4-6,17H2,1-3H3.
What are the key properties of (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate?
(5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate has a molecular weight of 1898.47 g/mol, XLogP of 28.41, 48 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-5,6-dimethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylheptan-3-yl) benzoate;(5-benzoyloxy-5-ethylnonan-3-yl) benzoate;(5-benzoyloxy-5-ethyloctan-3-yl) benzoate;(5-benzoyloxy-4-propylheptan-3-yl) benzoate is sourced from PubChem (CID 158488513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).