6-heptyl-4-hydroxy-3-octanoylpyran-2-one

C20H32O4 — CID 54678949

IUPAC6-heptyl-4-hydroxy-3-octanoylpyran-2-one
SMILESCCCCCCCC(=O)c1c(O)cc(CCCCCCC)oc1=O
InChIInChI=1S/C20H32O4/c1-3-5-7-9-11-13-16-15-18(22)19(20(23)24-16)17(21)14-12-10-8-6-4-2/h15,22H,3-14H2,1-2H3
InChIKeyUXMFHBGEDUHLJO-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.40
Rot. Bonds13

About 6-heptyl-4-hydroxy-3-octanoylpyran-2-one

6-heptyl-4-hydroxy-3-octanoylpyran-2-one (PubChem CID 54678949) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 6-heptyl-4-hydroxy-3-octanoylpyran-2-one.

Molecular Properties

Compound Name6-heptyl-4-hydroxy-3-octanoylpyran-2-one
PubChem CID54678949
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name6-heptyl-4-hydroxy-3-octanoylpyran-2-one
SMILESCCCCCCCC(=O)c1c(O)cc(CCCCCCC)oc1=O
InChIInChI=1S/C20H32O4/c1-3-5-7-9-11-13-16-15-18(22)19(20(23)24-16)17(21)14-12-10-8-6-4-2/h15,22H,3-14H2,1-2H3
InChIKeyUXMFHBGEDUHLJO-UHFFFAOYSA-N
XLogP5.40
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
3,6-dihexyl-4-hydroxypyran-2-one
CID 54690712
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
CID 135721852
8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
CID 71527239
6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
CID 121003459
N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide
CID 163529812
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-4-hydroxy-3-octanoylpyran-2-one?
The IUPAC name of 6-heptyl-4-hydroxy-3-octanoylpyran-2-one (CID 54678949) is 6-heptyl-4-hydroxy-3-octanoylpyran-2-one.
What is the SMILES notation for 6-heptyl-4-hydroxy-3-octanoylpyran-2-one?
The canonical SMILES for 6-heptyl-4-hydroxy-3-octanoylpyran-2-one is CCCCCCCC(=O)c1c(O)cc(CCCCCCC)oc1=O.
What is the InChIKey of 6-heptyl-4-hydroxy-3-octanoylpyran-2-one?
The InChIKey is UXMFHBGEDUHLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-5-7-9-11-13-16-15-18(22)19(20(23)24-16)17(21)14-12-10-8-6-4-2/h15,22H,3-14H2,1-2H3.
What are the key properties of 6-heptyl-4-hydroxy-3-octanoylpyran-2-one?
6-heptyl-4-hydroxy-3-octanoylpyran-2-one has a molecular weight of 336.47 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-4-hydroxy-3-octanoylpyran-2-one is sourced from PubChem (CID 54678949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).