(2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one

C14H24O2 — CID 102053347

IUPAC(2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one
SMILESCCCCCCC[C@H]1OC=CC(=O)C1(C)C
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-9-13-14(2,3)12(15)10-11-16-13/h10-11,13H,4-9H2,1-3H3/t13-/m1/s1
InChIKeyROLOIMOBRRVBLP-CYBMUJFWSA-N
MW224.34 g/mol
LogP3.85
Rot. Bonds6

About (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one

(2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one (PubChem CID 102053347) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one.

Molecular Properties

Compound Name(2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one
PubChem CID102053347
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one
SMILESCCCCCCC[C@H]1OC=CC(=O)C1(C)C
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-9-13-14(2,3)12(15)10-11-16-13/h10-11,13H,4-9H2,1-3H3/t13-/m1/s1
InChIKeyROLOIMOBRRVBLP-CYBMUJFWSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.85
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
(2S)-2-pentyl-2,3-dihydropyran-4-one
CID 10197880
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
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
(2R)-2-octyl-2,3-dihydropyran-4-one
CID 15204010

Frequently Asked Questions

What is the IUPAC name of (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one?
The IUPAC name of (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one (CID 102053347) is (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one.
What is the SMILES notation for (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one?
The canonical SMILES for (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one is CCCCCCC[C@H]1OC=CC(=O)C1(C)C.
What is the InChIKey of (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one?
The InChIKey is ROLOIMOBRRVBLP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-6-7-8-9-13-14(2,3)12(15)10-11-16-13/h10-11,13H,4-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one?
(2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one has a molecular weight of 224.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-heptyl-3,3-dimethyl-2H-pyran-4-one is sourced from PubChem (CID 102053347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).