methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate

C12H20O2 — CID 154710779

IUPACmethyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H20O2/c1-10(2)9-12(11(13)14-3)7-5-4-6-8-12/h1,4-9H2,2-3H3
InChIKeyURNGGQDKATVSDY-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds3

About methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate

methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate (PubChem CID 154710779) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
PubChem CID154710779
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H20O2/c1-10(2)9-12(11(13)14-3)7-5-4-6-8-12/h1,4-9H2,2-3H3
InChIKeyURNGGQDKATVSDY-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate (CID 154710779) is methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate is C=C(C)CC1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
The InChIKey is URNGGQDKATVSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)9-12(11(13)14-3)7-5-4-6-8-12/h1,4-9H2,2-3H3.
What are the key properties of methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 154710779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).