9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione

C26H49O3P — CID 88771864

IUPAC9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione
SMILESCCCCCCCC(=O)C(CP)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C26H49O3P/c1-4-7-10-13-16-19-23(27)26(22-30,24(28)20-17-14-11-8-5-2)25(29)21-18-15-12-9-6-3/h4-22,30H2,1-3H3
InChIKeyDPMBAANVTWPABU-UHFFFAOYSA-N
MW440.65 g/mol
LogP7.64
Rot. Bonds22

About 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione

9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione (PubChem CID 88771864) has the molecular formula C26H49O3P and a molecular weight of 440.65 g/mol. Its IUPAC name is 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione.

Molecular Properties

Compound Name9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione
PubChem CID88771864
Molecular FormulaC26H49O3P
Molecular Weight440.65 g/mol
Exact Mass440.34
IUPAC Name9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione
SMILESCCCCCCCC(=O)C(CP)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C26H49O3P/c1-4-7-10-13-16-19-23(27)26(22-30,24(28)20-17-14-11-8-5-2)25(29)21-18-15-12-9-6-3/h4-22,30H2,1-3H3
InChIKeyDPMBAANVTWPABU-UHFFFAOYSA-N
XLogP7.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-amino-2-methylpentadecan-3-one
CID 116560229
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methyloctadecan-3-one
CID 175961283
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637
tetrapentacontanamide
CID 139682680
tetradecanamide
CID 175692014

Frequently Asked Questions

What is the IUPAC name of 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione?
The IUPAC name of 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione (CID 88771864) is 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione.
What is the SMILES notation for 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione?
The canonical SMILES for 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione is CCCCCCCC(=O)C(CP)(C(=O)CCCCCCC)C(=O)CCCCCCC.
What is the InChIKey of 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione?
The InChIKey is DPMBAANVTWPABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49O3P/c1-4-7-10-13-16-19-23(27)26(22-30,24(28)20-17-14-11-8-5-2)25(29)21-18-15-12-9-6-3/h4-22,30H2,1-3H3.
What are the key properties of 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione?
9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione has a molecular weight of 440.65 g/mol, XLogP of 7.64, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione is sourced from PubChem (CID 88771864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).