1-dimethoxyphosphorylpentadecan-2-one

C17H35O4P — CID 11013076

IUPAC1-dimethoxyphosphorylpentadecan-2-one
SMILESCCCCCCCCCCCCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C17H35O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16-22(19,20-2)21-3/h4-16H2,1-3H3
InChIKeyFSGIPQGJWWZCSU-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.74
Rot. Bonds16

About 1-dimethoxyphosphorylpentadecan-2-one

1-dimethoxyphosphorylpentadecan-2-one (PubChem CID 11013076) has the molecular formula C17H35O4P and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-dimethoxyphosphorylpentadecan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphorylpentadecan-2-one
PubChem CID11013076
Molecular FormulaC17H35O4P
Molecular Weight334.44 g/mol
Exact Mass334.23
IUPAC Name1-dimethoxyphosphorylpentadecan-2-one
SMILESCCCCCCCCCCCCCC(=O)CP(=O)(OC)OC
InChIInChI=1S/C17H35O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16-22(19,20-2)21-3/h4-16H2,1-3H3
InChIKeyFSGIPQGJWWZCSU-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.74
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

1-dimethoxyphosphorylheptan-2-one;methyl hexanoate
CID 121271648
1-dimethoxyphosphoryloctan-3-one
CID 102517826
1-dimethoxyphosphoryl-6-ethoxyhexan-2-one
CID 54140038
1-dimethoxyphosphoryloct-7-en-2-one
CID 15283785
1-dimethoxyphosphoryl-6-methylheptan-2-one
CID 15223968
(Z)-1-dimethoxyphosphoryloct-6-en-2-one
CID 71578686
1-methoxytridecan-3-one
CID 62620260
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylpentadecan-2-one?
The IUPAC name of 1-dimethoxyphosphorylpentadecan-2-one (CID 11013076) is 1-dimethoxyphosphorylpentadecan-2-one.
What is the SMILES notation for 1-dimethoxyphosphorylpentadecan-2-one?
The canonical SMILES for 1-dimethoxyphosphorylpentadecan-2-one is CCCCCCCCCCCCCC(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylpentadecan-2-one?
The InChIKey is FSGIPQGJWWZCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16-22(19,20-2)21-3/h4-16H2,1-3H3.
What are the key properties of 1-dimethoxyphosphorylpentadecan-2-one?
1-dimethoxyphosphorylpentadecan-2-one has a molecular weight of 334.44 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylpentadecan-2-one is sourced from PubChem (CID 11013076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).