(4-heptylphenyl) 4-heptylbenzoate

C27H38O2 — CID 3018844

IUPAC(4-heptylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(OC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H38O2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyPWXQVCFBGSAERC-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.93
Rot. Bonds14

About (4-heptylphenyl) 4-heptylbenzoate

(4-heptylphenyl) 4-heptylbenzoate (PubChem CID 3018844) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (4-heptylphenyl) 4-heptylbenzoate.

Molecular Properties

Compound Name(4-heptylphenyl) 4-heptylbenzoate
PubChem CID3018844
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(4-heptylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(OC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H38O2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyPWXQVCFBGSAERC-UHFFFAOYSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl) 4-heptylbenzoate?
The IUPAC name of (4-heptylphenyl) 4-heptylbenzoate (CID 3018844) is (4-heptylphenyl) 4-heptylbenzoate.
What is the SMILES notation for (4-heptylphenyl) 4-heptylbenzoate?
The canonical SMILES for (4-heptylphenyl) 4-heptylbenzoate is CCCCCCCc1ccc(OC(=O)c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of (4-heptylphenyl) 4-heptylbenzoate?
The InChIKey is PWXQVCFBGSAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3.
What are the key properties of (4-heptylphenyl) 4-heptylbenzoate?
(4-heptylphenyl) 4-heptylbenzoate has a molecular weight of 394.60 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl) 4-heptylbenzoate is sourced from PubChem (CID 3018844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).