1-di(octanoyl)phosphoryloctan-1-one

C24H45O4P — CID 175068984

IUPAC1-di(octanoyl)phosphoryloctan-1-one
SMILESCCCCCCCC(=O)P(=O)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C24H45O4P/c1-4-7-10-13-16-19-22(25)29(28,23(26)20-17-14-11-8-5-2)24(27)21-18-15-12-9-6-3/h4-21H2,1-3H3
InChIKeyNNASRODZCWQNQA-UHFFFAOYSA-N
MW428.59 g/mol
LogP8.01
Rot. Bonds21

About 1-di(octanoyl)phosphoryloctan-1-one

1-di(octanoyl)phosphoryloctan-1-one (PubChem CID 175068984) has the molecular formula C24H45O4P and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-di(octanoyl)phosphoryloctan-1-one.

Molecular Properties

Compound Name1-di(octanoyl)phosphoryloctan-1-one
PubChem CID175068984
Molecular FormulaC24H45O4P
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC Name1-di(octanoyl)phosphoryloctan-1-one
SMILESCCCCCCCC(=O)P(=O)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C24H45O4P/c1-4-7-10-13-16-19-22(25)29(28,23(26)20-17-14-11-8-5-2)24(27)21-18-15-12-9-6-3/h4-21H2,1-3H3
InChIKeyNNASRODZCWQNQA-UHFFFAOYSA-N
XLogP8.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecanoic acid;phosphoric acid
CID 160712069
di(octadec-9-enoyl)phosphinic acid
CID 173143631
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octadecane-9,10-dione
CID 10902085
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
tetracosane-3,13-dione
CID 143607999

Frequently Asked Questions

What is the IUPAC name of 1-di(octanoyl)phosphoryloctan-1-one?
The IUPAC name of 1-di(octanoyl)phosphoryloctan-1-one (CID 175068984) is 1-di(octanoyl)phosphoryloctan-1-one.
What is the SMILES notation for 1-di(octanoyl)phosphoryloctan-1-one?
The canonical SMILES for 1-di(octanoyl)phosphoryloctan-1-one is CCCCCCCC(=O)P(=O)(C(=O)CCCCCCC)C(=O)CCCCCCC.
What is the InChIKey of 1-di(octanoyl)phosphoryloctan-1-one?
The InChIKey is NNASRODZCWQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45O4P/c1-4-7-10-13-16-19-22(25)29(28,23(26)20-17-14-11-8-5-2)24(27)21-18-15-12-9-6-3/h4-21H2,1-3H3.
What are the key properties of 1-di(octanoyl)phosphoryloctan-1-one?
1-di(octanoyl)phosphoryloctan-1-one has a molecular weight of 428.59 g/mol, XLogP of 8.01, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(octanoyl)phosphoryloctan-1-one is sourced from PubChem (CID 175068984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).