(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate

C37H56O3 — CID 67884749

IUPAC(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1
InChIInChI=1S/C37H56O3/c1-3-5-7-9-11-12-17-31-22-26-36(27-23-31)40-37(38)34-24-28-35(29-25-34)39-30-16-21-33-20-15-14-19-32(33)18-13-10-8-6-4-2/h22-29,32-33H,3-21,30H2,1-2H3
InChIKeyILSDGLQMCQHKEC-UHFFFAOYSA-N
MW548.85 g/mol
LogP11.13
Rot. Bonds20

About (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate

(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate (PubChem CID 67884749) has the molecular formula C37H56O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
PubChem CID67884749
Molecular FormulaC37H56O3
Molecular Weight548.85 g/mol
Exact Mass548.42
IUPAC Name(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1
InChIInChI=1S/C37H56O3/c1-3-5-7-9-11-12-17-31-22-26-36(27-23-31)40-37(38)34-24-28-35(29-25-34)39-30-16-21-33-20-15-14-19-32(33)18-13-10-8-6-4-2/h22-29,32-33H,3-21,30H2,1-2H3
InChIKeyILSDGLQMCQHKEC-UHFFFAOYSA-N
XLogP11.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate (CID 67884749) is (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate is CCCCCCCCc1ccc(OC(=O)c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1.
What is the InChIKey of (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The InChIKey is ILSDGLQMCQHKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O3/c1-3-5-7-9-11-12-17-31-22-26-36(27-23-31)40-37(38)34-24-28-35(29-25-34)39-30-16-21-33-20-15-14-19-32(33)18-13-10-8-6-4-2/h22-29,32-33H,3-21,30H2,1-2H3.
What are the key properties of (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate has a molecular weight of 548.85 g/mol, XLogP of 11.13, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67884749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).