(1-benzoyloxy-2,6-dimethylheptyl) benzoate

C23H28O4 — CID 141326408

IUPAC(1-benzoyloxy-2,6-dimethylheptyl) benzoate
SMILESCC(C)CCCC(C)C(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-17(2)11-10-12-18(3)23(26-21(24)19-13-6-4-7-14-19)27-22(25)20-15-8-5-9-16-20/h4-9,13-18,23H,10-12H2,1-3H3
InChIKeyUUJBZJMSHAYJRV-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.49
Rot. Bonds9

About (1-benzoyloxy-2,6-dimethylheptyl) benzoate

(1-benzoyloxy-2,6-dimethylheptyl) benzoate (PubChem CID 141326408) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1-benzoyloxy-2,6-dimethylheptyl) benzoate.

Molecular Properties

Compound Name(1-benzoyloxy-2,6-dimethylheptyl) benzoate
PubChem CID141326408
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(1-benzoyloxy-2,6-dimethylheptyl) benzoate
SMILESCC(C)CCCC(C)C(OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4/c1-17(2)11-10-12-18(3)23(26-21(24)19-13-6-4-7-14-19)27-22(25)20-15-8-5-9-16-20/h4-9,13-18,23H,10-12H2,1-3H3
InChIKeyUUJBZJMSHAYJRV-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
14-methylpentadecyl benzoate
CID 141181298
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
[(2S)-pentan-2-yl] benzoate
CID 101019298
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
1-phenylhexyl benzoate
CID 57263824
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
CID 68993286
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
6-methyl-1-phenylheptan-1-one
CID 64505975
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343

Frequently Asked Questions

What is the IUPAC name of (1-benzoyloxy-2,6-dimethylheptyl) benzoate?
The IUPAC name of (1-benzoyloxy-2,6-dimethylheptyl) benzoate (CID 141326408) is (1-benzoyloxy-2,6-dimethylheptyl) benzoate.
What is the SMILES notation for (1-benzoyloxy-2,6-dimethylheptyl) benzoate?
The canonical SMILES for (1-benzoyloxy-2,6-dimethylheptyl) benzoate is CC(C)CCCC(C)C(OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (1-benzoyloxy-2,6-dimethylheptyl) benzoate?
The InChIKey is UUJBZJMSHAYJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-17(2)11-10-12-18(3)23(26-21(24)19-13-6-4-7-14-19)27-22(25)20-15-8-5-9-16-20/h4-9,13-18,23H,10-12H2,1-3H3.
What are the key properties of (1-benzoyloxy-2,6-dimethylheptyl) benzoate?
(1-benzoyloxy-2,6-dimethylheptyl) benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyloxy-2,6-dimethylheptyl) benzoate is sourced from PubChem (CID 141326408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).