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

C32H46O3 — CID 67884549

IUPAC(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(CCC)cc2)cc1
InChIInChI=1S/C32H46O3/c1-3-5-6-7-8-13-27-14-9-10-15-28(27)16-11-25-34-30-23-19-29(20-24-30)32(33)35-31-21-17-26(12-4-2)18-22-31/h17-24,27-28H,3-16,25H2,1-2H3
InChIKeyDMHYJWXJADSGRV-UHFFFAOYSA-N
MW478.72 g/mol
LogP9.18
Rot. Bonds15

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

(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate (PubChem CID 67884549) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
PubChem CID67884549
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(CCC)cc2)cc1
InChIInChI=1S/C32H46O3/c1-3-5-6-7-8-13-27-14-9-10-15-28(27)16-11-25-34-30-23-19-29(20-24-30)32(33)35-31-21-17-26(12-4-2)18-22-31/h17-24,27-28H,3-16,25H2,1-2H3
InChIKeyDMHYJWXJADSGRV-UHFFFAOYSA-N
XLogP9.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 59.18
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-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
[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-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate (CID 67884549) is (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate is CCCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(CCC)cc2)cc1.
What is the InChIKey of (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The InChIKey is DMHYJWXJADSGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O3/c1-3-5-6-7-8-13-27-14-9-10-15-28(27)16-11-25-34-30-23-19-29(20-24-30)32(33)35-31-21-17-26(12-4-2)18-22-31/h17-24,27-28H,3-16,25H2,1-2H3.
What are the key properties of (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate has a molecular weight of 478.72 g/mol, XLogP of 9.18, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67884549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).