4-(3-methylbut-3-enoxy)cyclohexan-1-one

C11H18O2 — CID 114472654

IUPAC4-(3-methylbut-3-enoxy)cyclohexan-1-one
SMILESC=C(C)CCOC1CCC(=O)CC1
InChIInChI=1S/C11H18O2/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h11H,1,3-8H2,2H3
InChIKeyVSXMBGQRIWLOKU-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds4

About 4-(3-methylbut-3-enoxy)cyclohexan-1-one

4-(3-methylbut-3-enoxy)cyclohexan-1-one (PubChem CID 114472654) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-(3-methylbut-3-enoxy)cyclohexan-1-one.

Molecular Properties

Compound Name4-(3-methylbut-3-enoxy)cyclohexan-1-one
PubChem CID114472654
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-(3-methylbut-3-enoxy)cyclohexan-1-one
SMILESC=C(C)CCOC1CCC(=O)CC1
InChIInChI=1S/C11H18O2/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h11H,1,3-8H2,2H3
InChIKeyVSXMBGQRIWLOKU-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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 4-(3-methylbut-3-enoxy)cyclohexan-1-one?
The IUPAC name of 4-(3-methylbut-3-enoxy)cyclohexan-1-one (CID 114472654) is 4-(3-methylbut-3-enoxy)cyclohexan-1-one.
What is the SMILES notation for 4-(3-methylbut-3-enoxy)cyclohexan-1-one?
The canonical SMILES for 4-(3-methylbut-3-enoxy)cyclohexan-1-one is C=C(C)CCOC1CCC(=O)CC1.
What is the InChIKey of 4-(3-methylbut-3-enoxy)cyclohexan-1-one?
The InChIKey is VSXMBGQRIWLOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h11H,1,3-8H2,2H3.
What are the key properties of 4-(3-methylbut-3-enoxy)cyclohexan-1-one?
4-(3-methylbut-3-enoxy)cyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enoxy)cyclohexan-1-one is sourced from PubChem (CID 114472654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).