4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one

C11H18O2 — CID 13058489

IUPAC4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one
SMILESCCCCC1=C(C)C(=O)OC(C)C1
InChIInChI=1S/C11H18O2/c1-4-5-6-10-7-8(2)13-11(12)9(10)3/h8H,4-7H2,1-3H3
InChIKeyTXIQZQPXZQNNPG-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.83
Rot. Bonds3

About 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one

4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one (PubChem CID 13058489) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID13058489
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one
SMILESCCCCC1=C(C)C(=O)OC(C)C1
InChIInChI=1S/C11H18O2/c1-4-5-6-10-7-8(2)13-11(12)9(10)3/h8H,4-7H2,1-3H3
InChIKeyTXIQZQPXZQNNPG-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

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Related Compounds

2,4,5-trimethyl-2,3-dihydropyran-6-one
CID 18538217
heptane;5-methyl-3-methylideneoxolan-2-one
CID 143320585
(3Z)-3-ethylidene-5-methyloxolan-2-one;nonane
CID 143453899
(3Z,5S)-3-hexylidene-5-methyloxolan-2-one
CID 58599698
(3Z,5R)-3-decylidene-5-methyloxolan-2-one
CID 124636115
2,5-dimethyl-3-propylcyclopent-2-en-1-one
CID 139667465
(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one
CID 135229679
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611
(2R)-5-ethyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 98653443
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one (CID 13058489) is 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one is CCCCC1=C(C)C(=O)OC(C)C1.
What is the InChIKey of 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is TXIQZQPXZQNNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-10-7-8(2)13-11(12)9(10)3/h8H,4-7H2,1-3H3.
What are the key properties of 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one?
4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 182.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 13058489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).