methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate

C10H16O2 — CID 134979459

IUPACmethyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)=C[C@@H]1C
InChIInChI=1S/C10H16O2/c1-7-4-5-9(8(2)6-7)10(11)12-3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeyOOLKLLNVYIHPQA-DTWKUNHWSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds1

About methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate

methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 134979459) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID134979459
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)=C[C@@H]1C
InChIInChI=1S/C10H16O2/c1-7-4-5-9(8(2)6-7)10(11)12-3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeyOOLKLLNVYIHPQA-DTWKUNHWSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
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

Terpinyl propionate
CID 62328
alpha-Terpinyl acetate
CID 111037
Citronellyl butyrate
CID 8835
Methyl rhodinolate
CID 61290
Terpinyl isobutyrate
CID 522673
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
1-p-Menthen-9-yl acetate
CID 527144
alpha-Terpinyl butyrate
CID 578423
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
Terpinyl isovalerate
CID 585911
alpha-Terpinyl acetate, (+)-
CID 11469649

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate (CID 134979459) is methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC(C)=C[C@@H]1C.
What is the InChIKey of methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is OOLKLLNVYIHPQA-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-9(8(2)6-7)10(11)12-3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate?
methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-2,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134979459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).