1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid

C17H38O5P2 — CID 91604537

IUPAC1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
SMILESCCCCCCCCCC(C)P(=O)(O)C(CCCCC)P(=O)(O)O
InChIInChI=1S/C17H38O5P2/c1-4-6-8-9-10-11-13-14-16(3)23(18,19)17(24(20,21)22)15-12-7-5-2/h16-17H,4-15H2,1-3H3,(H,18,19)(H2,20,21,22)
InChIKeyAMOLSQNEKAVCKH-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.87
Rot. Bonds15

About 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid

1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid (PubChem CID 91604537) has the molecular formula C17H38O5P2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid.

Molecular Properties

Compound Name1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
PubChem CID91604537
Molecular FormulaC17H38O5P2
Molecular Weight384.43 g/mol
Exact Mass384.22
IUPAC Name1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
SMILESCCCCCCCCCC(C)P(=O)(O)C(CCCCC)P(=O)(O)O
InChIInChI=1S/C17H38O5P2/c1-4-6-8-9-10-11-13-14-16(3)23(18,19)17(24(20,21)22)15-12-7-5-2/h16-17H,4-15H2,1-3H3,(H,18,19)(H2,20,21,22)
InChIKeyAMOLSQNEKAVCKH-UHFFFAOYSA-N
XLogP5.87
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

CID 173084033
CID 173084033
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
2,2-diphosphonoethyl-dimethyl-octylphosphanium
CID 25023873
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid
CID 129390512
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid?
The IUPAC name of 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid (CID 91604537) is 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid.
What is the SMILES notation for 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid?
The canonical SMILES for 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid is CCCCCCCCCC(C)P(=O)(O)C(CCCCC)P(=O)(O)O.
What is the InChIKey of 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid?
The InChIKey is AMOLSQNEKAVCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38O5P2/c1-4-6-8-9-10-11-13-14-16(3)23(18,19)17(24(20,21)22)15-12-7-5-2/h16-17H,4-15H2,1-3H3,(H,18,19)(H2,20,21,22).
What are the key properties of 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid?
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid has a molecular weight of 384.43 g/mol, XLogP of 5.87, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid is sourced from PubChem (CID 91604537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).