methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate

C10H16O2 — CID 572667

IUPACmethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=C(C)C1
InChIInChI=1S/C10H16O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h9H,4-6H2,1-3H3
InChIKeyMLXHWXTWIQUFRX-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds1

About methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate

methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 572667) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID572667
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC(C)=C(C)C1
InChIInChI=1S/C10H16O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h9H,4-6H2,1-3H3
InChIKeyMLXHWXTWIQUFRX-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 572667) is methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)C1CCC(C)=C(C)C1.
What is the InChIKey of methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is MLXHWXTWIQUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h9H,4-6H2,1-3H3.
What are the key properties of methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 572667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).