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

C41H62O4 — CID 67884591

IUPAC[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCCCC1CCCOc1ccc(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)cc1
InChIInChI=1S/C41H62O4/c1-3-5-7-15-33-17-9-11-19-35(33)21-13-31-43-38-25-23-37(24-26-38)41(42)45-40-29-27-39(28-30-40)44-32-14-22-36-20-12-10-18-34(36)16-8-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyXPIAFTPYIAJMSE-UHFFFAOYSA-N
MW618.94 g/mol
LogP12.00
Rot. Bonds20

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

[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (PubChem CID 67884591) has the molecular formula C41H62O4 and a molecular weight of 618.94 g/mol. Its IUPAC name is [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
PubChem CID67884591
Molecular FormulaC41H62O4
Molecular Weight618.94 g/mol
Exact Mass618.46
IUPAC Name[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCCCC1CCCOc1ccc(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)cc1
InChIInChI=1S/C41H62O4/c1-3-5-7-15-33-17-9-11-19-35(33)21-13-31-43-38-25-23-37(24-26-38)41(42)45-40-29-27-39(28-30-40)44-32-14-22-36-20-12-10-18-34(36)16-8-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyXPIAFTPYIAJMSE-UHFFFAOYSA-N
XLogP12.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.94
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[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-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
CID 67884566
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
CID 67884747

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The IUPAC name of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (CID 67884591) is [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The canonical SMILES for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is CCCCCC1CCCCC1CCCOc1ccc(OC(=O)c2ccc(OCCCC3CCCCC3CCCCC)cc2)cc1.
What is the InChIKey of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The InChIKey is XPIAFTPYIAJMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O4/c1-3-5-7-15-33-17-9-11-19-35(33)21-13-31-43-38-25-23-37(24-26-38)41(42)45-40-29-27-39(28-30-40)44-32-14-22-36-20-12-10-18-34(36)16-8-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3.
What are the key properties of [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate has a molecular weight of 618.94 g/mol, XLogP of 12.00, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67884591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).