ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate

C15H24O3 — CID 134906484

IUPACethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)C(C)=C[C@H](OC)C[C@@H]1C
InChIInChI=1S/C15H24O3/c1-6-8-15(14(16)18-7-2)11(3)9-13(17-5)10-12(15)4/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13-,15+/m0/s1
InChIKeyOODDYWKJBJJYIK-KCQAQPDRSA-N
MW252.35 g/mol
LogP3.11
Rot. Bonds5

About ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate

ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate (PubChem CID 134906484) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate
PubChem CID134906484
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)C(C)=C[C@H](OC)C[C@@H]1C
InChIInChI=1S/C15H24O3/c1-6-8-15(14(16)18-7-2)11(3)9-13(17-5)10-12(15)4/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13-,15+/m0/s1
InChIKeyOODDYWKJBJJYIK-KCQAQPDRSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

[(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
CID 5321813
Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate
CID 18786344
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
ethyl (7R,10S)-7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylate
CID 91207096
Ethyl 4-acetyloxy-2-methylcyclohex-2-ene-1-carboxylate
CID 16037063
(6S)-3,3-dimethyl-6-(2-methylprop-1-enyl)oxan-2-one
CID 122378139
ethyl (1R)-1-but-3-enyl-4-hydroxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate
CID 134858455
(6S)-3,3-diethyl-6-(2-methylprop-1-enyl)oxan-2-one
CID 134966833
(6S)-6-(2-ethylbut-1-enyl)-3,3-dimethyloxan-2-one
CID 134966962
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
ethyl (1S,6S)-4-methoxy-2,6-dimethyl-1-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 135050595
7,8-Diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135080337

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate (CID 134906484) is ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate is C=CC[C@@]1(C(=O)OCC)C(C)=C[C@H](OC)C[C@@H]1C.
What is the InChIKey of ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate?
The InChIKey is OODDYWKJBJJYIK-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-8-15(14(16)18-7-2)11(3)9-13(17-5)10-12(15)4/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13-,15+/m0/s1.
What are the key properties of ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate?
ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S)-4-methoxy-2,6-dimethyl-1-prop-2-enylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134906484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).