8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione

C24H44O6 — CID 87496374

IUPAC8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
SMILESCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCC)C(=O)CCCCCC
InChIInChI=1S/C24H44O6/c1-4-7-10-13-16-20(26)23(29,19-25)24(30,21(27)17-14-11-8-5-2)22(28)18-15-12-9-6-3/h25,29-30H,4-19H2,1-3H3
InChIKeyCEXOCNRKCNUYFG-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.06
Rot. Bonds20

About 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione

8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione (PubChem CID 87496374) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione.

Molecular Properties

Compound Name8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
PubChem CID87496374
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
SMILESCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCC)C(=O)CCCCCC
InChIInChI=1S/C24H44O6/c1-4-7-10-13-16-20(26)23(29,19-25)24(30,21(27)17-14-11-8-5-2)22(28)18-15-12-9-6-3/h25,29-30H,4-19H2,1-3H3
InChIKeyCEXOCNRKCNUYFG-UHFFFAOYSA-N
XLogP4.06
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione
CID 91471129
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium
CID 174454763
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548

Frequently Asked Questions

What is the IUPAC name of 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione?
The IUPAC name of 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione (CID 87496374) is 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione.
What is the SMILES notation for 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione?
The canonical SMILES for 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione is CCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCC)C(=O)CCCCCC.
What is the InChIKey of 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione?
The InChIKey is CEXOCNRKCNUYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-4-7-10-13-16-20(26)23(29,19-25)24(30,21(27)17-14-11-8-5-2)22(28)18-15-12-9-6-3/h25,29-30H,4-19H2,1-3H3.
What are the key properties of 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione?
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione has a molecular weight of 428.61 g/mol, XLogP of 4.06, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione is sourced from PubChem (CID 87496374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).