[4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate

C22H32O2 — CID 123471594

IUPAC[4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)CC(c1ccc(OC(=O)C2CC3CCC32)cc1)C(C)(C)C
InChIInChI=1S/C22H32O2/c1-14(2)12-20(22(3,4)5)15-6-9-17(10-7-15)24-21(23)19-13-16-8-11-18(16)19/h6-7,9-10,14,16,18-20H,8,11-13H2,1-5H3
InChIKeyAXBPQLCEJUQKGL-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.81
Rot. Bonds5

About [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate

[4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate (PubChem CID 123471594) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Name[4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate
PubChem CID123471594
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name[4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)CC(c1ccc(OC(=O)C2CC3CCC32)cc1)C(C)(C)C
InChIInChI=1S/C22H32O2/c1-14(2)12-20(22(3,4)5)15-6-9-17(10-7-15)24-21(23)19-13-16-8-11-18(16)19/h6-7,9-10,14,16,18-20H,8,11-13H2,1-5H3
InChIKeyAXBPQLCEJUQKGL-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.81
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-(2,2,5-trimethylhexan-3-yl)phenyl] N-(1-adamantyl)carbamate
CID 123615435
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868576
(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 22383206
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866130
(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869173
[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866482
(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 20808114
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate (CID 123471594) is [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate.
What is the SMILES notation for [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate is CC(C)CC(c1ccc(OC(=O)C2CC3CCC32)cc1)C(C)(C)C.
What is the InChIKey of [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate?
The InChIKey is AXBPQLCEJUQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-14(2)12-20(22(3,4)5)15-6-9-17(10-7-15)24-21(23)19-13-16-8-11-18(16)19/h6-7,9-10,14,16,18-20H,8,11-13H2,1-5H3.
What are the key properties of [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate?
[4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 123471594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).