3-butyl-3,4-dihydropyran-2-one

C9H14O2 — CID 21116176

IUPAC3-butyl-3,4-dihydropyran-2-one
SMILESCCCCC1CC=COC1=O
InChIInChI=1S/C9H14O2/c1-2-3-5-8-6-4-7-11-9(8)10/h4,7-8H,2-3,5-6H2,1H3
InChIKeySDTSYTPZNNVAAZ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.25
Rot. Bonds3

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

3-butyl-3,4-dihydropyran-2-one (PubChem CID 21116176) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-butyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name3-butyl-3,4-dihydropyran-2-one
PubChem CID21116176
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-butyl-3,4-dihydropyran-2-one
SMILESCCCCC1CC=COC1=O
InChIInChI=1S/C9H14O2/c1-2-3-5-8-6-4-7-11-9(8)10/h4,7-8H,2-3,5-6H2,1H3
InChIKeySDTSYTPZNNVAAZ-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Methyl 2-(cyclohex-2-en-1-yl)acetate
CID 557150
Oct-1-en-1-yl hexanoate
CID 71385285
Butyloxolon
CID 14322423
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate
CID 5324912
2-Ethylhexyl 4-pentenoate
CID 129658759
Ethyl 3-ethenylhexanoate
CID 10080811
Methyl 2-methylhept-6-enoate
CID 17825070
2-Allyl-hexanoic acid ethyl ester
CID 24978297
Cyclo-pentyl dihydropyran-2-one
CID 69043480
Methyl 3-ethenylhexanoate
CID 86203534

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3,4-dihydropyran-2-one?
The IUPAC name of 3-butyl-3,4-dihydropyran-2-one (CID 21116176) is 3-butyl-3,4-dihydropyran-2-one.
What is the SMILES notation for 3-butyl-3,4-dihydropyran-2-one?
The canonical SMILES for 3-butyl-3,4-dihydropyran-2-one is CCCCC1CC=COC1=O.
What is the InChIKey of 3-butyl-3,4-dihydropyran-2-one?
The InChIKey is SDTSYTPZNNVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-5-8-6-4-7-11-9(8)10/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 3-butyl-3,4-dihydropyran-2-one?
3-butyl-3,4-dihydropyran-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 21116176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).