methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate

C9H14O2 — CID 91749203

IUPACmethyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC=C[C@@H]1C
InChIInChI=1S/C9H14O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBOWOPOVPEZXLKV-YUMQZZPRSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds1

About methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate

methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate (PubChem CID 91749203) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate
PubChem CID91749203
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC=C[C@@H]1C
InChIInChI=1S/C9H14O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBOWOPOVPEZXLKV-YUMQZZPRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
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

Methyl rhodinolate
CID 61290
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
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
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Methyl 1-methylcyclohex-3-ene-1-carboxylate
CID 110867
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
Methyl cyclohex-2-ene-1-carboxylate
CID 11007985
2-Methylcyclohex-3-ene-1-carboxylic acid
CID 199676

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate (CID 91749203) is methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CCC=C[C@@H]1C.
What is the InChIKey of methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is BOWOPOVPEZXLKV-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3,5,7-8H,4,6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate?
methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 154.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-2-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 91749203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).