(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate

C30H48O2 — CID 23335037

IUPAC(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C30H48O2/c1-3-5-6-7-8-9-11-25-12-16-26(17-13-25)27-18-20-28(21-19-27)30(31)32-29-22-14-24(10-4-2)15-23-29/h14-15,22-23,25-28H,3-13,16-21H2,1-2H3
InChIKeyVWPBVMKLMHYPTR-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.91
Rot. Bonds12

About (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate

(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23335037) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23335037
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C30H48O2/c1-3-5-6-7-8-9-11-25-12-16-26(17-13-25)27-18-20-28(21-19-27)30(31)32-29-22-14-24(10-4-2)15-23-29/h14-15,22-23,25-28H,3-13,16-21H2,1-2H3
InChIKeyVWPBVMKLMHYPTR-UHFFFAOYSA-N
XLogP8.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (CID 23335037) is (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(CCC)cc3)CC2)CC1.
What is the InChIKey of (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is VWPBVMKLMHYPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-3-5-6-7-8-9-11-25-12-16-26(17-13-25)27-18-20-28(21-19-27)30(31)32-29-22-14-24(10-4-2)15-23-29/h14-15,22-23,25-28H,3-13,16-21H2,1-2H3.
What are the key properties of (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 440.71 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23335037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).