methyl 1-but-3-enylcyclohexane-1-carboxylate

C12H20O2 — CID 14571769

IUPACmethyl 1-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H20O2/c1-3-4-8-12(11(13)14-2)9-6-5-7-10-12/h3H,1,4-10H2,2H3
InChIKeySCJYMWHTWZBYEV-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds4

About methyl 1-but-3-enylcyclohexane-1-carboxylate

methyl 1-but-3-enylcyclohexane-1-carboxylate (PubChem CID 14571769) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 1-but-3-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-3-enylcyclohexane-1-carboxylate
PubChem CID14571769
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 1-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H20O2/c1-3-4-8-12(11(13)14-2)9-6-5-7-10-12/h3H,1,4-10H2,2H3
InChIKeySCJYMWHTWZBYEV-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-but-3-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-but-3-enylcyclohexane-1-carboxylate (CID 14571769) is methyl 1-but-3-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-but-3-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-but-3-enylcyclohexane-1-carboxylate is C=CCCC1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-but-3-enylcyclohexane-1-carboxylate?
The InChIKey is SCJYMWHTWZBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-8-12(11(13)14-2)9-6-5-7-10-12/h3H,1,4-10H2,2H3.
What are the key properties of methyl 1-but-3-enylcyclohexane-1-carboxylate?
methyl 1-but-3-enylcyclohexane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-3-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 14571769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).