(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one

C11H18O2 — CID 135080588

IUPAC(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1OC=CC(=O)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-3-4-5-6-11-9(2)10(12)7-8-13-11/h7-9,11H,3-6H2,1-2H3/t9-,11?/m0/s1
InChIKeyXAPLSAGWPQKBDZ-FTNKSUMCSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds4

About (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one

(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one (PubChem CID 135080588) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
PubChem CID135080588
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1OC=CC(=O)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-3-4-5-6-11-9(2)10(12)7-8-13-11/h7-9,11H,3-6H2,1-2H3/t9-,11?/m0/s1
InChIKeyXAPLSAGWPQKBDZ-FTNKSUMCSA-N
XLogP2.68
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 ≤ 52.68
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

1-Oxaspiro[5.5]undec-2-en-4-one
CID 12308376
(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
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one?
The IUPAC name of (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one (CID 135080588) is (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one?
The canonical SMILES for (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one is CCCCCC1OC=CC(=O)[C@@H]1C.
What is the InChIKey of (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one?
The InChIKey is XAPLSAGWPQKBDZ-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-11-9(2)10(12)7-8-13-11/h7-9,11H,3-6H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one?
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 135080588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).