(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate

C17H28O2 — CID 3019880

IUPAC(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate
SMILESC=CC1(C)CCC(COC(=O)C(C)C)CC1C(=C)C
InChIInChI=1S/C17H28O2/c1-7-17(6)9-8-14(10-15(17)12(2)3)11-19-16(18)13(4)5/h7,13-15H,1-2,8-11H2,3-6H3
InChIKeyLYEIFZKPMGPSDV-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.37
Rot. Bonds5

About (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate

(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate (PubChem CID 3019880) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate
PubChem CID3019880
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate
SMILESC=CC1(C)CCC(COC(=O)C(C)C)CC1C(=C)C
InChIInChI=1S/C17H28O2/c1-7-17(6)9-8-14(10-15(17)12(2)3)11-19-16(18)13(4)5/h7,13-15H,1-2,8-11H2,3-6H3
InChIKeyLYEIFZKPMGPSDV-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 118707515
(1S,2S,4R)-1-ethenyl-4-[3-(2-methoxyethoxy)prop-1-en-2-yl]-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 44571138
[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate
CID 74051503
ethyl 2-ethenyl-2-methylcyclobutane-1-carboxylate
CID 21494881
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol
CID 3028513
cyclopentylmethyl 2-methylpropanoate
CID 21063892
3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one
CID 74052518
[(3S)-6-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
CID 163059972
1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane
CID 163061333
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676

Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate?
The IUPAC name of (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate (CID 3019880) is (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate.
What is the SMILES notation for (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate?
The canonical SMILES for (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate is C=CC1(C)CCC(COC(=O)C(C)C)CC1C(=C)C.
What is the InChIKey of (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate?
The InChIKey is LYEIFZKPMGPSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-7-17(6)9-8-14(10-15(17)12(2)3)11-19-16(18)13(4)5/h7,13-15H,1-2,8-11H2,3-6H3.
What are the key properties of (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate?
(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate has a molecular weight of 264.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate is sourced from PubChem (CID 3019880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).