(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one

C13H22O2 — CID 135075580

IUPAC(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCC[C@@H]1CC(=O)C(C)=CO1
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-12-9-13(14)11(2)10-15-12/h10,12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyNNBPWLVGXSJPLQ-GFCCVEGCSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds6

About (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one

(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one (PubChem CID 135075580) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
PubChem CID135075580
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCC[C@@H]1CC(=O)C(C)=CO1
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-12-9-13(14)11(2)10-15-12/h10,12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyNNBPWLVGXSJPLQ-GFCCVEGCSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
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

(2S)-2-heptyl-2,3-dihydropyran-4-one
CID 57164485
4-dodecyloxetan-2-one
CID 90110174
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
(2R)-4-methyl-2-pentyl-2,3-dihydropyran-6-one
CID 129405234
4-undecylcyclopentane-1,2-dione
CID 54303237
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
6-undecyloxane-2,3-dione
CID 90743171
2-pentadecylcyclopropan-1-one
CID 70874004
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
6-butyl-2-hexyl-2,3-dihydropyran-4-one
CID 86057082
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201

Frequently Asked Questions

What is the IUPAC name of (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one?
The IUPAC name of (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one (CID 135075580) is (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one is CCCCCCC[C@@H]1CC(=O)C(C)=CO1.
What is the InChIKey of (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one?
The InChIKey is NNBPWLVGXSJPLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-8-12-9-13(14)11(2)10-15-12/h10,12H,3-9H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one?
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one has a molecular weight of 210.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 135075580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).