[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate

C32H52O3 — CID 54472341

IUPAC[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(CCCOc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C32H52O3/c1-3-5-6-7-8-11-27-13-15-28(16-14-27)12-9-25-34-30-21-23-31(24-22-30)35-32(33)29-19-17-26(10-4-2)18-20-29/h21-24,26-29H,3-20,25H2,1-2H3
InChIKeyXJFCQJILWDYPMT-UHFFFAOYSA-N
MW484.77 g/mol
LogP9.52
Rot. Bonds15

About [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate

[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 54472341) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID54472341
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(CCCOc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C32H52O3/c1-3-5-6-7-8-11-27-13-15-28(16-14-27)12-9-25-34-30-21-23-31(24-22-30)35-32(33)29-19-17-26(10-4-2)18-20-29/h21-24,26-29H,3-20,25H2,1-2H3
InChIKeyXJFCQJILWDYPMT-UHFFFAOYSA-N
XLogP9.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.52
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-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate (CID 54472341) is [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate is CCCCCCCC1CCC(CCCOc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is XJFCQJILWDYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c1-3-5-6-7-8-11-27-13-15-28(16-14-27)12-9-25-34-30-21-23-31(24-22-30)35-32(33)29-19-17-26(10-4-2)18-20-29/h21-24,26-29H,3-20,25H2,1-2H3.
What are the key properties of [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate?
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 484.77 g/mol, XLogP of 9.52, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 54472341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).