5-methyl-1-(oxan-2-yl)hex-5-en-2-one

C12H20O2 — CID 114473726

IUPAC5-methyl-1-(oxan-2-yl)hex-5-en-2-one
SMILESC=C(C)CCC(=O)CC1CCCCO1
InChIInChI=1S/C12H20O2/c1-10(2)6-7-11(13)9-12-5-3-4-8-14-12/h12H,1,3-9H2,2H3
InChIKeyKCBBYGCSVMKWAJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds5

About 5-methyl-1-(oxan-2-yl)hex-5-en-2-one

5-methyl-1-(oxan-2-yl)hex-5-en-2-one (PubChem CID 114473726) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-methyl-1-(oxan-2-yl)hex-5-en-2-one.

Molecular Properties

Compound Name5-methyl-1-(oxan-2-yl)hex-5-en-2-one
PubChem CID114473726
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-methyl-1-(oxan-2-yl)hex-5-en-2-one
SMILESC=C(C)CCC(=O)CC1CCCCO1
InChIInChI=1S/C12H20O2/c1-10(2)6-7-11(13)9-12-5-3-4-8-14-12/h12H,1,3-9H2,2H3
InChIKeyKCBBYGCSVMKWAJ-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-methyl-1-(oxan-2-yl)hex-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-5-methylhex-5-en-2-one
CID 58107373
4,4-dimethyl-1-(oxan-2-yl)pentan-2-one
CID 167643908
4-methoxy-1-(oxolan-2-yl)butan-2-one
CID 62620585
3-(oxan-2-ylmethyl)but-3-en-1-amine
CID 117268652
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
5-methyl-1-(oxan-2-yl)hex-5-en-2-ol
CID 114474030
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
N-(2-methylprop-2-enyl)-2-(oxolan-2-yl)acetamide
CID 114618448
3-methyl-N-[2-(oxolan-2-yl)ethyl]but-3-en-1-amine
CID 114472115
4-methyl-1-(oxolan-2-yl)hexan-2-one
CID 62621142
2-methyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 115780995

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(oxan-2-yl)hex-5-en-2-one?
The IUPAC name of 5-methyl-1-(oxan-2-yl)hex-5-en-2-one (CID 114473726) is 5-methyl-1-(oxan-2-yl)hex-5-en-2-one.
What is the SMILES notation for 5-methyl-1-(oxan-2-yl)hex-5-en-2-one?
The canonical SMILES for 5-methyl-1-(oxan-2-yl)hex-5-en-2-one is C=C(C)CCC(=O)CC1CCCCO1.
What is the InChIKey of 5-methyl-1-(oxan-2-yl)hex-5-en-2-one?
The InChIKey is KCBBYGCSVMKWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)6-7-11(13)9-12-5-3-4-8-14-12/h12H,1,3-9H2,2H3.
What are the key properties of 5-methyl-1-(oxan-2-yl)hex-5-en-2-one?
5-methyl-1-(oxan-2-yl)hex-5-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(oxan-2-yl)hex-5-en-2-one is sourced from PubChem (CID 114473726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).