(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

C100H128O16 — CID 158816512

IUPAC(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
SMILESCCCC(C(CC)OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1.CCCC(C)(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.CCCC(CC)(CC(C)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCC(CC)(OC(=O)c1ccccc1)C(C)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/4C25H32O4/c1-5-18-25(7-3,29-23(27)21-16-12-9-13-17-21)19-24(4,6-2)28-22(26)20-14-10-8-11-15-20;1-5-18-25(4,21(6-2)28-23(26)19-14-10-8-11-15-19)22(7-3)29-24(27)20-16-12-9-13-17-20;1-5-18-25(7-3,29-24(27)21-16-12-9-13-17-21)19(4)22(6-2)28-23(26)20-14-10-8-11-15-20;1-5-14-21(22(6-2)28-23(26)19-15-10-8-11-16-19)25(4,7-3)29-24(27)20-17-12-9-13-18-20/h8-17H,5-7,18-19H2,1-4H3;8-17,21-22H,5-7,18H2,1-4H3;8-17,19,22H,5-7,18H2,1-4H3;8-13,15-18,21-22H,5-7,14H2,1-4H3
InChIKeyIVILZSYPPJSDCN-UHFFFAOYSA-N
MW1586.11 g/mol
LogP24.40
Rot. Bonds40

About (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

(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 (PubChem CID 158816512) has the molecular formula C100H128O16 and a molecular weight of 1586.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158816512
Molecular FormulaC100H128O16
Molecular Weight1586.11 g/mol
Exact Mass1584.92
IUPAC Name(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
SMILESCCCC(C(CC)OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1.CCCC(C)(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.CCCC(CC)(CC(C)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCC(CC)(OC(=O)c1ccccc1)C(C)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/4C25H32O4/c1-5-18-25(7-3,29-23(27)21-16-12-9-13-17-21)19-24(4,6-2)28-22(26)20-14-10-8-11-15-20;1-5-18-25(4,21(6-2)28-23(26)19-14-10-8-11-15-19)22(7-3)29-24(27)20-16-12-9-13-17-20;1-5-18-25(7-3,29-24(27)21-16-12-9-13-17-21)19(4)22(6-2)28-23(26)20-14-10-8-11-15-20;1-5-14-21(22(6-2)28-23(26)19-15-10-8-11-16-19)25(4,7-3)29-24(27)20-17-12-9-13-18-20/h8-17H,5-7,18-19H2,1-4H3;8-17,21-22H,5-7,18H2,1-4H3;8-17,19,22H,5-7,18H2,1-4H3;8-13,15-18,21-22H,5-7,14H2,1-4H3
InChIKeyIVILZSYPPJSDCN-UHFFFAOYSA-N
XLogP24.40
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.11
LogP ≤ 524.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
(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
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
(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
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
(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
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(C(CC)OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1.CCCC(C)(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.CCCC(CC)(CC(C)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCCC(CC)(OC(=O)c1ccccc1)C(C)C(CC)OC(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is IVILZSYPPJSDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H32O4/c1-5-18-25(7-3,29-23(27)21-16-12-9-13-17-21)19-24(4,6-2)28-22(26)20-14-10-8-11-15-20;1-5-18-25(4,21(6-2)28-23(26)19-14-10-8-11-15-19)22(7-3)29-24(27)20-16-12-9-13-17-20;1-5-18-25(7-3,29-24(27)21-16-12-9-13-17-21)19(4)22(6-2)28-23(26)20-14-10-8-11-15-20;1-5-14-21(22(6-2)28-23(26)19-15-10-8-11-16-19)25(4,7-3)29-24(27)20-17-12-9-13-18-20/h8-17H,5-7,18-19H2,1-4H3;8-17,21-22H,5-7,18H2,1-4H3;8-17,19,22H,5-7,18H2,1-4H3;8-13,15-18,21-22H,5-7,14H2,1-4H3.
What are the key properties of (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?
(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 has a molecular weight of 1586.11 g/mol, XLogP of 24.40, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158816512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).