ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate

C14H22O2 — CID 101495229

IUPACethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](CC(=O)OCC)C1
InChIInChI=1S/C14H22O2/c1-5-16-14(15)9-13-8-12(10(2)3)7-6-11(13)4/h12-13H,2,4-9H2,1,3H3/t12-,13+/m0/s1
InChIKeyGZJQZEMZIGISSD-QWHCGFSZSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds4

About ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate

ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate (PubChem CID 101495229) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate
PubChem CID101495229
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](CC(=O)OCC)C1
InChIInChI=1S/C14H22O2/c1-5-16-14(15)9-13-8-12(10(2)3)7-6-11(13)4/h12-13H,2,4-9H2,1,3H3/t12-,13+/m0/s1
InChIKeyGZJQZEMZIGISSD-QWHCGFSZSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
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

Rhodinyl propionate
CID 25113548
Rhodinyl butyrate, (+-)-
CID 61093
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
Rhodinyl isobutyrate
CID 71587859
Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
3,7-Dimethyloct-7-enyl propanoate
CID 7781
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl ester
CID 61085
3,7-Dimethyloct-7-EN-1-YL 3-methylbutanoate
CID 16204529
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
(3S,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 443169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate (CID 101495229) is ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate is C=C(C)[C@H]1CCC(=C)[C@@H](CC(=O)OCC)C1.
What is the InChIKey of ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate?
The InChIKey is GZJQZEMZIGISSD-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-16-14(15)9-13-8-12(10(2)3)7-6-11(13)4/h12-13H,2,4-9H2,1,3H3/t12-,13+/m0/s1.
What are the key properties of ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate?
ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate has a molecular weight of 222.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]acetate is sourced from PubChem (CID 101495229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).