(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

C115H140O20 — CID 158921023

IUPAC(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
SMILESCCC(C)(CC(C)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCC(C)(CC(OC(=O)c1ccccc1)C(C)C)OC(=O)c1ccccc1.CCC(CC(OC(=O)c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1.CCC(OC(=O)c1ccccc1)C(C)(C)C(CC)OC(=O)c1ccccc1.CCC(OC(=O)c1ccccc1)C(C)C(C)(CC)OC(=O)c1ccccc1
InChIInChI=1S/5C23H28O4/c1-5-19(26-21(24)17-12-8-6-9-13-17)16-20(23(2,3)4)27-22(25)18-14-10-7-11-15-18;1-5-23(4,27-22(25)19-14-10-7-11-15-19)16-20(17(2)3)26-21(24)18-12-8-6-9-13-18;1-5-22(3,26-20(24)18-13-9-7-10-14-18)17-23(4,6-2)27-21(25)19-15-11-8-12-16-19;1-5-19(26-21(24)17-13-9-7-10-14-17)23(3,4)20(6-2)27-22(25)18-15-11-8-12-16-18;1-5-20(26-21(24)18-13-9-7-10-14-18)17(3)23(4,6-2)27-22(25)19-15-11-8-12-16-19/h6-15,19-20H,5,16H2,1-4H3;6-15,17,20H,5,16H2,1-4H3;7-16H,5-6,17H2,1-4H3;7-16,19-20H,5-6H2,1-4H3;7-17,20H,5-6H2,1-4H3
InChIKeyJHVIOCZTIFQZPX-UHFFFAOYSA-N
MW1842.36 g/mol
LogP26.56
Rot. Bonds39

About (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

(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 (PubChem CID 158921023) has the molecular formula C115H140O20 and a molecular weight of 1842.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158921023
Molecular FormulaC115H140O20
Molecular Weight1842.36 g/mol
Exact Mass1840.99
IUPAC Name(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
SMILESCCC(C)(CC(C)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCC(C)(CC(OC(=O)c1ccccc1)C(C)C)OC(=O)c1ccccc1.CCC(CC(OC(=O)c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1.CCC(OC(=O)c1ccccc1)C(C)(C)C(CC)OC(=O)c1ccccc1.CCC(OC(=O)c1ccccc1)C(C)C(C)(CC)OC(=O)c1ccccc1
InChIInChI=1S/5C23H28O4/c1-5-19(26-21(24)17-12-8-6-9-13-17)16-20(23(2,3)4)27-22(25)18-14-10-7-11-15-18;1-5-23(4,27-22(25)19-14-10-7-11-15-19)16-20(17(2)3)26-21(24)18-12-8-6-9-13-18;1-5-22(3,26-20(24)18-13-9-7-10-14-18)17-23(4,6-2)27-21(25)19-15-11-8-12-16-19;1-5-19(26-21(24)17-13-9-7-10-14-17)23(3,4)20(6-2)27-22(25)18-15-11-8-12-16-18;1-5-20(26-21(24)18-13-9-7-10-14-18)17(3)23(4,6-2)27-22(25)19-15-11-8-12-16-19/h6-15,19-20H,5,16H2,1-4H3;6-15,17,20H,5,16H2,1-4H3;7-16H,5-6,17H2,1-4H3;7-16,19-20H,5-6H2,1-4H3;7-17,20H,5-6H2,1-4H3
InChIKeyJHVIOCZTIFQZPX-UHFFFAOYSA-N
XLogP26.56
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001842.36
LogP ≤ 526.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
(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
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
CID 141424812
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
[1-(dimethylamino)-2-methylbutan-2-yl] benzoate;hydron;chloride
CID 67107729
(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(CC(C)(CC)OC(=O)c1ccccc1)OC(=O)c1ccccc1.CCC(C)(CC(OC(=O)c1ccccc1)C(C)C)OC(=O)c1ccccc1.CCC(CC(OC(=O)c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1.CCC(OC(=O)c1ccccc1)C(C)(C)C(CC)OC(=O)c1ccccc1.CCC(OC(=O)c1ccccc1)C(C)C(C)(CC)OC(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is JHVIOCZTIFQZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/5C23H28O4/c1-5-19(26-21(24)17-12-8-6-9-13-17)16-20(23(2,3)4)27-22(25)18-14-10-7-11-15-18;1-5-23(4,27-22(25)19-14-10-7-11-15-19)16-20(17(2)3)26-21(24)18-12-8-6-9-13-18;1-5-22(3,26-20(24)18-13-9-7-10-14-18)17-23(4,6-2)27-21(25)19-15-11-8-12-16-19;1-5-19(26-21(24)17-13-9-7-10-14-17)23(3,4)20(6-2)27-22(25)18-15-11-8-12-16-18;1-5-20(26-21(24)18-13-9-7-10-14-18)17(3)23(4,6-2)27-22(25)19-15-11-8-12-16-19/h6-15,19-20H,5,16H2,1-4H3;6-15,17,20H,5,16H2,1-4H3;7-16H,5-6,17H2,1-4H3;7-16,19-20H,5-6H2,1-4H3;7-17,20H,5-6H2,1-4H3.
What are the key properties of (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?
(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 has a molecular weight of 1842.36 g/mol, XLogP of 26.56, 39 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158921023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).