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

C11H18O2 — CID 86003608

IUPAC5-methyl-2-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1CC(=O)C(C)=CO1
InChIInChI=1S/C11H18O2/c1-3-4-5-6-10-7-11(12)9(2)8-13-10/h8,10H,3-7H2,1-2H3
InChIKeyPHOJOQAKRGUFAG-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.83
Rot. Bonds4

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

5-methyl-2-pentyl-2,3-dihydropyran-4-one (PubChem CID 86003608) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5-methyl-2-pentyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name5-methyl-2-pentyl-2,3-dihydropyran-4-one
PubChem CID86003608
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5-methyl-2-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1CC(=O)C(C)=CO1
InChIInChI=1S/C11H18O2/c1-3-4-5-6-10-7-11(12)9(2)8-13-10/h8,10H,3-7H2,1-2H3
InChIKeyPHOJOQAKRGUFAG-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-pentyl-2,3-dihydropyran-4-one
CID 12016843
(2S)-2-pentyl-2,3-dihydropyran-4-one
CID 10197880
4H-Pyran-4-one, 2-butyl-2,3-dihydro-
CID 10920723
3,5-Dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 13081492
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
(2S)-2-butyl-2,3-dihydropyran-4-one
CID 134896190
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
(2R)-2-octyl-2,3-dihydropyran-4-one
CID 15204010

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pentyl-2,3-dihydropyran-4-one?
The IUPAC name of 5-methyl-2-pentyl-2,3-dihydropyran-4-one (CID 86003608) is 5-methyl-2-pentyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 5-methyl-2-pentyl-2,3-dihydropyran-4-one?
The canonical SMILES for 5-methyl-2-pentyl-2,3-dihydropyran-4-one is CCCCCC1CC(=O)C(C)=CO1.
What is the InChIKey of 5-methyl-2-pentyl-2,3-dihydropyran-4-one?
The InChIKey is PHOJOQAKRGUFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-10-7-11(12)9(2)8-13-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 5-methyl-2-pentyl-2,3-dihydropyran-4-one?
5-methyl-2-pentyl-2,3-dihydropyran-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pentyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 86003608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).