3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one

C12H20O2 — CID 13081492

IUPAC3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1OC=C(C)C(=O)C1C
InChIInChI=1S/C12H20O2/c1-4-5-6-7-11-10(3)12(13)9(2)8-14-11/h8,10-11H,4-7H2,1-3H3
InChIKeyIXAPSNPFEQKVBV-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds4

About 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one

3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one (PubChem CID 13081492) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
PubChem CID13081492
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1OC=C(C)C(=O)C1C
InChIInChI=1S/C12H20O2/c1-4-5-6-7-11-10(3)12(13)9(2)8-14-11/h8,10-11H,4-7H2,1-3H3
InChIKeyIXAPSNPFEQKVBV-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyclohexyl-2,3-dihydropyran-4-one
CID 10219681
2-Cyclohexyl-2,3-dihydropyran-4-one
CID 11008530
(2S)-2-cyclohexyl-2,3-dihydropyran-4-one
CID 58886820
2-Cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090573
2-Butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090578
(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090579
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
2-Butyl-5-methyl-2,3-dihydropyran-4-one
CID 130036444
5-Methyl-2-propan-2-yl-2,3-dihydropyran-4-one
CID 130036481
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
6-Fluoro-3-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 72483047

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one?
The IUPAC name of 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one (CID 13081492) is 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one?
The canonical SMILES for 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one is CCCCCC1OC=C(C)C(=O)C1C.
What is the InChIKey of 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one?
The InChIKey is IXAPSNPFEQKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-7-11-10(3)12(13)9(2)8-14-11/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one?
3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 13081492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).