ethyl (1S)-cyclohex-3-ene-1-carboxylate

C9H14O2 — CID 40552901

IUPACethyl (1S)-cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC=CC1
InChIInChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,8H,2,5-7H2,1H3/t8-/m1/s1
InChIKeyBYNLHLLOIZDKIC-MRVPVSSYSA-N
MW154.21 g/mol
LogP2.00
Rot. Bonds3

About ethyl (1S)-cyclohex-3-ene-1-carboxylate

ethyl (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 40552901) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID40552901
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl (1S)-cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC=CC1
InChIInChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,8H,2,5-7H2,1H3/t8-/m1/s1
InChIKeyBYNLHLLOIZDKIC-MRVPVSSYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity161

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.00
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

Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl isobutyrate
CID 60985
Citronellyl valerate
CID 61416
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
Citronellyl isovalerate
CID 111440
3-Cyclohexenylmethyl 3-cyclohexenecarboxylate
CID 17465
3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Methyl 1-methylcyclohex-3-ene-1-carboxylate
CID 110867

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-cyclohex-3-ene-1-carboxylate (CID 40552901) is ethyl (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CCC=CC1.
What is the InChIKey of ethyl (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is BYNLHLLOIZDKIC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,8H,2,5-7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (1S)-cyclohex-3-ene-1-carboxylate?
ethyl (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 154.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 40552901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).