prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate

C12H18O2 — CID 68784824

IUPACprop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1CCCC=C(C)C1
InChIInChI=1S/C12H18O2/c1-3-8-14-12(13)11-7-5-4-6-10(2)9-11/h3,6,11H,1,4-5,7-9H2,2H3
InChIKeyIVUCFPKPWGBASN-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate

prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate (PubChem CID 68784824) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate
PubChem CID68784824
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameprop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1CCCC=C(C)C1
InChIInChI=1S/C12H18O2/c1-3-8-14-12(13)11-7-5-4-6-10(2)9-11/h3,6,11H,1,4-5,7-9H2,2H3
InChIKeyIVUCFPKPWGBASN-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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 prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate?
The IUPAC name of prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate (CID 68784824) is prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate is C=CCOC(=O)C1CCCC=C(C)C1.
What is the InChIKey of prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate?
The InChIKey is IVUCFPKPWGBASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-14-12(13)11-7-5-4-6-10(2)9-11/h3,6,11H,1,4-5,7-9H2,2H3.
What are the key properties of prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate?
prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-methylcyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 68784824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).