(5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate

C16H28O2 — CID 13465302

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h7-8,12-15H,5-6,9-11H2,1-4H3/b8-7+
InChIKeySOJVECUWFLXECP-BQYQJAHWSA-N
MW252.40 g/mol
LogP4.35
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate

(5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate (PubChem CID 13465302) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate
PubChem CID13465302
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H28O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h7-8,12-15H,5-6,9-11H2,1-4H3/b8-7+
InChIKeySOJVECUWFLXECP-BQYQJAHWSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

10-Methylundec-2-en-4-olide
CID 21778197
10-Methyldodec-2-en-4-olide
CID 21778198
2-Isopropyl-5-methylcyclohexyl 2-methylbut-2-enoate
CID 6437267
5-Methyl-2-(propan-2-yl)cyclohexyl 2-methylbut-2-enoate
CID 106815
(6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 11572187
[(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 134151402
Menthol, fumarate (2:1), (1R,3R,4S)-
CID 5372421
2-(6-methylheptyl)-2H-uran-5-one
CID 156581187
(2S)-2-[(6S)-6-methyloctyl]-2H-uran-5-one
CID 156581188
[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 163011483
[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 163011484
[(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
CID 163011736

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate (CID 13465302) is (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate is CCC/C=C/C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate?
The InChIKey is SOJVECUWFLXECP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h7-8,12-15H,5-6,9-11H2,1-4H3/b8-7+.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate has a molecular weight of 252.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (E)-hex-2-enoate is sourced from PubChem (CID 13465302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).