(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate

C21H32O2 — CID 19207032

IUPAC(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C21H32O2/c1-5-6-9-16-12-14-17(15-13-16)20(22)23-19-11-8-7-10-18(19)21(2,3)4/h7-8,10-11,16-17H,5-6,9,12-15H2,1-4H3
InChIKeyZXVPIAPBQJGWSR-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.89
Rot. Bonds5

About (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate

(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate (PubChem CID 19207032) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate
PubChem CID19207032
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C21H32O2/c1-5-6-9-16-12-14-17(15-13-16)20(22)23-19-11-8-7-10-18(19)21(2,3)4/h7-8,10-11,16-17H,5-6,9,12-15H2,1-4H3
InChIKeyZXVPIAPBQJGWSR-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.89
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

(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(2-tert-butylphenyl) piperidine-4-carboxylate
CID 82121784
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate
CID 122589209
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate
CID 122589250
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
(4-butylcyclohexyl)-(2-ethoxyphenyl)methanone
CID 114971124
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate (CID 19207032) is (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccccc2C(C)(C)C)CC1.
What is the InChIKey of (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is ZXVPIAPBQJGWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-6-9-16-12-14-17(15-13-16)20(22)23-19-11-8-7-10-18(19)21(2,3)4/h7-8,10-11,16-17H,5-6,9,12-15H2,1-4H3.
What are the key properties of (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate?
(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 316.48 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19207032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).