[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

C28H44O2 — CID 23334679

IUPAC[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(CC(C)CC)cc3)CC2)CC1
InChIInChI=1S/C28H44O2/c1-4-6-7-22-8-12-24(13-9-22)25-14-16-26(17-15-25)28(29)30-27-18-10-23(11-19-27)20-21(3)5-2/h10-11,18-19,21-22,24-26H,4-9,12-17,20H2,1-3H3
InChIKeyHAMHKPCTLMPGMZ-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.98
Rot. Bonds9

About [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23334679) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23334679
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(CC(C)CC)cc3)CC2)CC1
InChIInChI=1S/C28H44O2/c1-4-6-7-22-8-12-24(13-9-22)25-14-16-26(17-15-25)28(29)30-27-18-10-23(11-19-27)20-21(3)5-2/h10-11,18-19,21-22,24-26H,4-9,12-17,20H2,1-3H3
InChIKeyHAMHKPCTLMPGMZ-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730
(4-methoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866991
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (CID 23334679) is [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(=O)Oc3ccc(CC(C)CC)cc3)CC2)CC1.
What is the InChIKey of [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is HAMHKPCTLMPGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-4-6-7-22-8-12-24(13-9-22)25-14-16-26(17-15-25)28(29)30-27-18-10-23(11-19-27)20-21(3)5-2/h10-11,18-19,21-22,24-26H,4-9,12-17,20H2,1-3H3.
What are the key properties of [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 412.66 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23334679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).