1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one

C13H22O2 — CID 101162818

IUPAC1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one
SMILESC=CCC(=O)CC1(C)CCCC(C)(C)O1
InChIInChI=1S/C13H22O2/c1-5-7-11(14)10-13(4)9-6-8-12(2,3)15-13/h5H,1,6-10H2,2-4H3
InChIKeyPFHWLBXLNCBYAW-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds4

About 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one

1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one (PubChem CID 101162818) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one
PubChem CID101162818
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one
SMILESC=CCC(=O)CC1(C)CCCC(C)(C)O1
InChIInChI=1S/C13H22O2/c1-5-7-11(14)10-13(4)9-6-8-12(2,3)15-13/h5H,1,6-10H2,2-4H3
InChIKeyPFHWLBXLNCBYAW-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Deodarone
CID 14657303
(6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one
CID 101162778
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
Tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 13197738
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
3-(pent-4-en-1-yl)tetrahydro-4H-pyran-4-one
CID 66579569
1-(2,6,6-Trimethyloxan-2-yl)pent-3-en-2-one
CID 70562054
2,6-Dimethyloct-7-en-2-yl 3-oxo-4-propylnonanoate
CID 141593287
(2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one
CID 170769417
ethyl 2-[(2R,6S)-6-methyl-2-prop-2-enyloxan-2-yl]acetate
CID 14334430
Tert-butyl 2-acetyloct-7-enoate
CID 14641471
1-(3,3-Dimethyloxan-2-yl)-3-methylpent-4-en-2-one
CID 15667972

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one?
The IUPAC name of 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one (CID 101162818) is 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one.
What is the SMILES notation for 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one?
The canonical SMILES for 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one is C=CCC(=O)CC1(C)CCCC(C)(C)O1.
What is the InChIKey of 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one?
The InChIKey is PFHWLBXLNCBYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-11(14)10-13(4)9-6-8-12(2,3)15-13/h5H,1,6-10H2,2-4H3.
What are the key properties of 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one?
1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethyloxan-2-yl)pent-4-en-2-one is sourced from PubChem (CID 101162818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).