[(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate

C12H20O2 — CID 135040221

IUPAC[(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@H]1C=C(C)CCC1
InChIInChI=1S/C12H20O2/c1-4-10(3)12(13)14-11-7-5-6-9(2)8-11/h8,10-11H,4-7H2,1-3H3/t10-,11-/m0/s1
InChIKeyNGBNKLCXODRRKK-QWRGUYRKSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate

[(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate (PubChem CID 135040221) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate
PubChem CID135040221
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@H]1C=C(C)CCC1
InChIInChI=1S/C12H20O2/c1-4-10(3)12(13)14-11-7-5-6-9(2)8-11/h8,10-11H,4-7H2,1-3H3/t10-,11-/m0/s1
InChIKeyNGBNKLCXODRRKK-QWRGUYRKSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
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

Carvyl acetate
CID 7335
Perillyl acetate
CID 61780
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Geranyl isovalerate
CID 5362830
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
Carvyl palmitate
CID 73425517
Neryl 2-methylbutanoate
CID 6429034

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate (CID 135040221) is [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@@H]1C=C(C)CCC1.
What is the InChIKey of [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate?
The InChIKey is NGBNKLCXODRRKK-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-10(3)12(13)14-11-7-5-6-9(2)8-11/h8,10-11H,4-7H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate?
[(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methylcyclohex-2-en-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 135040221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).