2-(3-methoxybut-3-enyl)cyclohexan-1-one

C11H18O2 — CID 71417191

IUPAC2-(3-methoxybut-3-enyl)cyclohexan-1-one
SMILESC=C(CCC1CCCCC1=O)OC
InChIInChI=1S/C11H18O2/c1-9(13-2)7-8-10-5-3-4-6-11(10)12/h10H,1,3-8H2,2H3
InChIKeyWBBONJVPVNIJSR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds4

About 2-(3-methoxybut-3-enyl)cyclohexan-1-one

2-(3-methoxybut-3-enyl)cyclohexan-1-one (PubChem CID 71417191) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(3-methoxybut-3-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3-methoxybut-3-enyl)cyclohexan-1-one
PubChem CID71417191
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(3-methoxybut-3-enyl)cyclohexan-1-one
SMILESC=C(CCC1CCCCC1=O)OC
InChIInChI=1S/C11H18O2/c1-9(13-2)7-8-10-5-3-4-6-11(10)12/h10H,1,3-8H2,2H3
InChIKeyWBBONJVPVNIJSR-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybut-3-enyl)cyclohexan-1-one?
The IUPAC name of 2-(3-methoxybut-3-enyl)cyclohexan-1-one (CID 71417191) is 2-(3-methoxybut-3-enyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3-methoxybut-3-enyl)cyclohexan-1-one?
The canonical SMILES for 2-(3-methoxybut-3-enyl)cyclohexan-1-one is C=C(CCC1CCCCC1=O)OC.
What is the InChIKey of 2-(3-methoxybut-3-enyl)cyclohexan-1-one?
The InChIKey is WBBONJVPVNIJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(13-2)7-8-10-5-3-4-6-11(10)12/h10H,1,3-8H2,2H3.
What are the key properties of 2-(3-methoxybut-3-enyl)cyclohexan-1-one?
2-(3-methoxybut-3-enyl)cyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybut-3-enyl)cyclohexan-1-one is sourced from PubChem (CID 71417191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).