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

C34H56O3 — CID 56987562

IUPAC(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1
InChIInChI=1S/C34H56O3/c1-3-5-7-8-10-14-28-19-23-33(24-20-28)37-34(35)31-21-25-32(26-22-31)36-27-13-18-30-17-12-11-16-29(30)15-9-6-4-2/h21-22,25-26,28-30,33H,3-20,23-24,27H2,1-2H3
InChIKeyIJKMLJGLMZUUEC-UHFFFAOYSA-N
MW512.82 g/mol
LogP10.31
Rot. Bonds17

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

(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (PubChem CID 56987562) has the molecular formula C34H56O3 and a molecular weight of 512.82 g/mol. Its IUPAC name is (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
PubChem CID56987562
Molecular FormulaC34H56O3
Molecular Weight512.82 g/mol
Exact Mass512.42
IUPAC Name(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1
InChIInChI=1S/C34H56O3/c1-3-5-7-8-10-14-28-19-23-33(24-20-28)37-34(35)31-21-25-32(26-22-31)36-27-13-18-30-17-12-11-16-29(30)15-9-6-4-2/h21-22,25-26,28-30,33H,3-20,23-24,27H2,1-2H3
InChIKeyIJKMLJGLMZUUEC-UHFFFAOYSA-N
XLogP10.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate with MolForge

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Related Compounds

(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997

Frequently Asked Questions

What is the IUPAC name of (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (CID 56987562) is (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is CCCCCCCC1CCC(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)CC1.
What is the InChIKey of (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The InChIKey is IJKMLJGLMZUUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O3/c1-3-5-7-8-10-14-28-19-23-33(24-20-28)37-34(35)31-21-25-32(26-22-31)36-27-13-18-30-17-12-11-16-29(30)15-9-6-4-2/h21-22,25-26,28-30,33H,3-20,23-24,27H2,1-2H3.
What are the key properties of (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate has a molecular weight of 512.82 g/mol, XLogP of 10.31, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 56987562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).