2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid

C14H27O6P — CID 19357710

IUPAC2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid
SMILESCCC(C(CCCCCCCC(=O)O)C(=O)O)P(C)(=O)O
InChIInChI=1S/C14H27O6P/c1-3-12(21(2,19)20)11(14(17)18)9-7-5-4-6-8-10-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyOWJRZHJPEINKLC-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.18
Rot. Bonds12

About 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid

2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid (PubChem CID 19357710) has the molecular formula C14H27O6P and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid
PubChem CID19357710
Molecular FormulaC14H27O6P
Molecular Weight322.34 g/mol
Exact Mass322.15
IUPAC Name2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid
SMILESCCC(C(CCCCCCCC(=O)O)C(=O)O)P(C)(=O)O
InChIInChI=1S/C14H27O6P/c1-3-12(21(2,19)20)11(14(17)18)9-7-5-4-6-8-10-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyOWJRZHJPEINKLC-UHFFFAOYSA-N
XLogP3.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
2-butan-2-yloctanedioic acid
CID 54043997
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
2-ethylhexadecanedioic acid
CID 88785674
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
11-methyldodecanoic acid;phosphoric acid
CID 130194142
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
2-(5,9-diethyltridecan-7-yl)tetradecanedioic acid
CID 87116284
15-hydroxyheptadecanoic acid
CID 14454507
(18R)-18-methylicosanoic acid
CID 71587706
azane;7-ethyloctadecanedioic acid
CID 173365453
27-hydroxynonacosanoic acid
CID 169277027

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid?
The IUPAC name of 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid (CID 19357710) is 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid?
The canonical SMILES for 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid is CCC(C(CCCCCCCC(=O)O)C(=O)O)P(C)(=O)O.
What is the InChIKey of 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid?
The InChIKey is OWJRZHJPEINKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O6P/c1-3-12(21(2,19)20)11(14(17)18)9-7-5-4-6-8-10-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid?
2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid has a molecular weight of 322.34 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy(methyl)phosphoryl]propyl]decanedioic acid is sourced from PubChem (CID 19357710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).