(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate

C23H34O4 — CID 71328341

IUPAC(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)CCCC)cc2)CC1
InChIInChI=1S/C23H34O4/c1-3-5-7-8-18-10-12-19(13-11-18)23(25)27-21-16-14-20(15-17-21)26-22(24)9-6-4-2/h14-19H,3-13H2,1-2H3
InChIKeyCAJIPCYTPZJMJF-UHFFFAOYSA-N
MW374.52 g/mol
LogP6.07
Rot. Bonds10

About (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate

(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 71328341) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID71328341
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)CCCC)cc2)CC1
InChIInChI=1S/C23H34O4/c1-3-5-7-8-18-10-12-19(13-11-18)23(25)27-21-16-14-20(15-17-21)26-22(24)9-6-4-2/h14-19H,3-13H2,1-2H3
InChIKeyCAJIPCYTPZJMJF-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 56.07
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-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 102132847
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605

Frequently Asked Questions

What is the IUPAC name of (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate (CID 71328341) is (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(OC(=O)CCCC)cc2)CC1.
What is the InChIKey of (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is CAJIPCYTPZJMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-5-7-8-18-10-12-19(13-11-18)23(25)27-21-16-14-20(15-17-21)26-22(24)9-6-4-2/h14-19H,3-13H2,1-2H3.
What are the key properties of (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate?
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 374.52 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 71328341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).