(12-hydroxy-1-phosphonododecyl)phosphonic acid

C12H28O7P2 — CID 18962773

IUPAC(12-hydroxy-1-phosphonododecyl)phosphonic acid
SMILESO=P(O)(O)C(CCCCCCCCCCCO)P(=O)(O)O
InChIInChI=1S/C12H28O7P2/c13-11-9-7-5-3-1-2-4-6-8-10-12(20(14,15)16)21(17,18)19/h12-13H,1-11H2,(H2,14,15,16)(H2,17,18,19)
InChIKeyJEPKZNUXPLBUDU-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.56
Rot. Bonds13

About (12-hydroxy-1-phosphonododecyl)phosphonic acid

(12-hydroxy-1-phosphonododecyl)phosphonic acid (PubChem CID 18962773) has the molecular formula C12H28O7P2 and a molecular weight of 346.30 g/mol. Its IUPAC name is (12-hydroxy-1-phosphonododecyl)phosphonic acid.

Molecular Properties

Compound Name(12-hydroxy-1-phosphonododecyl)phosphonic acid
PubChem CID18962773
Molecular FormulaC12H28O7P2
Molecular Weight346.30 g/mol
Exact Mass346.13
IUPAC Name(12-hydroxy-1-phosphonododecyl)phosphonic acid
SMILESO=P(O)(O)C(CCCCCCCCCCCO)P(=O)(O)O
InChIInChI=1S/C12H28O7P2/c13-11-9-7-5-3-1-2-4-6-8-10-12(20(14,15)16)21(17,18)19/h12-13H,1-11H2,(H2,14,15,16)(H2,17,18,19)
InChIKeyJEPKZNUXPLBUDU-UHFFFAOYSA-N
XLogP2.56
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.56
H-Bond Donors ≤ 55
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

(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
1-phosphonoicosylphosphonic acid
CID 139609780
1-phosphonododecylphosphonic acid
CID 6454178
6-methylheptan-1-ol;phosphoric acid
CID 138394969
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
tridecane-1,4,13-triol
CID 90439734
[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid
CID 22146136

Frequently Asked Questions

What is the IUPAC name of (12-hydroxy-1-phosphonododecyl)phosphonic acid?
The IUPAC name of (12-hydroxy-1-phosphonododecyl)phosphonic acid (CID 18962773) is (12-hydroxy-1-phosphonododecyl)phosphonic acid.
What is the SMILES notation for (12-hydroxy-1-phosphonododecyl)phosphonic acid?
The canonical SMILES for (12-hydroxy-1-phosphonododecyl)phosphonic acid is O=P(O)(O)C(CCCCCCCCCCCO)P(=O)(O)O.
What is the InChIKey of (12-hydroxy-1-phosphonododecyl)phosphonic acid?
The InChIKey is JEPKZNUXPLBUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O7P2/c13-11-9-7-5-3-1-2-4-6-8-10-12(20(14,15)16)21(17,18)19/h12-13H,1-11H2,(H2,14,15,16)(H2,17,18,19).
What are the key properties of (12-hydroxy-1-phosphonododecyl)phosphonic acid?
(12-hydroxy-1-phosphonododecyl)phosphonic acid has a molecular weight of 346.30 g/mol, XLogP of 2.56, 13 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12-hydroxy-1-phosphonododecyl)phosphonic acid is sourced from PubChem (CID 18962773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).