1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one

C13H22O2 — CID 15667972

IUPAC1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one
SMILESC=CC(C)C(=O)CC1OCCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-10(2)11(14)9-12-13(3,4)7-6-8-15-12/h5,10,12H,1,6-9H2,2-4H3
InChIKeyJDKRCKRWEZUGNZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.97
Rot. Bonds4

About 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one

1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one (PubChem CID 15667972) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one
PubChem CID15667972
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one
SMILESC=CC(C)C(=O)CC1OCCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-10(2)11(14)9-12-13(3,4)7-6-8-15-12/h5,10,12H,1,6-9H2,2-4H3
InChIKeyJDKRCKRWEZUGNZ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
ethyl (1S)-1-allyl-2-oxo-cyclohexanecarboxylate
CID 11074660
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
Ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265617
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
Ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate
CID 103574682
ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate
CID 135037896
Propan-2-yl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 135045733
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
CID 135067487

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one?
The IUPAC name of 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one (CID 15667972) is 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one.
What is the SMILES notation for 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one?
The canonical SMILES for 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one is C=CC(C)C(=O)CC1OCCCC1(C)C.
What is the InChIKey of 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one?
The InChIKey is JDKRCKRWEZUGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-10(2)11(14)9-12-13(3,4)7-6-8-15-12/h5,10,12H,1,6-9H2,2-4H3.
What are the key properties of 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one?
1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyloxan-2-yl)-3-methylpent-4-en-2-one is sourced from PubChem (CID 15667972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).