2-heptyl-2,3-dihydropyran-4-one

C12H20O2 — CID 19080255

IUPAC2-heptyl-2,3-dihydropyran-4-one
SMILESCCCCCCCC1CC(=O)C=CO1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-9,12H,2-7,10H2,1H3
InChIKeyXHZXWSKYXRYZML-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds6

About 2-heptyl-2,3-dihydropyran-4-one

2-heptyl-2,3-dihydropyran-4-one (PubChem CID 19080255) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-heptyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-heptyl-2,3-dihydropyran-4-one
PubChem CID19080255
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-heptyl-2,3-dihydropyran-4-one
SMILESCCCCCCCC1CC(=O)C=CO1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-9,12H,2-7,10H2,1H3
InChIKeyXHZXWSKYXRYZML-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
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
(2R)-2-pentyl-2,3-dihydropyran-4-one
CID 12016843
(2S)-2-cyclohexyl-2,3-dihydropyran-4-one
CID 58886820
(2Z)-1-oxacyclohexadec-2-en-4-one
CID 90000456
(2S)-2-pentyl-2,3-dihydropyran-4-one
CID 10197880
4H-Pyran-4-one, 2-butyl-2,3-dihydro-
CID 10920723
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
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
2-(5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl)-2,3-dihydropyran-4-one
CID 10950806

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2,3-dihydropyran-4-one?
The IUPAC name of 2-heptyl-2,3-dihydropyran-4-one (CID 19080255) is 2-heptyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-heptyl-2,3-dihydropyran-4-one?
The canonical SMILES for 2-heptyl-2,3-dihydropyran-4-one is CCCCCCCC1CC(=O)C=CO1.
What is the InChIKey of 2-heptyl-2,3-dihydropyran-4-one?
The InChIKey is XHZXWSKYXRYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-9,12H,2-7,10H2,1H3.
What are the key properties of 2-heptyl-2,3-dihydropyran-4-one?
2-heptyl-2,3-dihydropyran-4-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 19080255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).