1,12,12-triphosphonododecylphosphonic acid

C12H30O12P4 — CID 175021519

IUPAC1,12,12-triphosphonododecylphosphonic acid
SMILESO=P(O)(O)C(CCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H30O12P4/c13-25(14,15)11(26(16,17)18)9-7-5-3-1-2-4-6-8-10-12(27(19,20)21)28(22,23)24/h11-12H,1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyLPPMFPSOUCWTKK-UHFFFAOYSA-N
MW490.26 g/mol
LogP2.25
Rot. Bonds15

About 1,12,12-triphosphonododecylphosphonic acid

1,12,12-triphosphonododecylphosphonic acid (PubChem CID 175021519) has the molecular formula C12H30O12P4 and a molecular weight of 490.26 g/mol. Its IUPAC name is 1,12,12-triphosphonododecylphosphonic acid.

Molecular Properties

Compound Name1,12,12-triphosphonododecylphosphonic acid
PubChem CID175021519
Molecular FormulaC12H30O12P4
Molecular Weight490.26 g/mol
Exact Mass490.07
IUPAC Name1,12,12-triphosphonododecylphosphonic acid
SMILESO=P(O)(O)C(CCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H30O12P4/c13-25(14,15)11(26(16,17)18)9-7-5-3-1-2-4-6-8-10-12(27(19,20)21)28(22,23)24/h11-12H,1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyLPPMFPSOUCWTKK-UHFFFAOYSA-N
XLogP2.25
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.26
LogP ≤ 52.25
H-Bond Donors ≤ 58
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

(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid
CID 22146136
(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid
CID 130302847
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
CID 173084033
CID 173084033
(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid
CID 87165714
(4-amino-4-hydroxy-1-phosphonobutyl)phosphonic acid
CID 57297515
(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid
CID 57285640

Frequently Asked Questions

What is the IUPAC name of 1,12,12-triphosphonododecylphosphonic acid?
The IUPAC name of 1,12,12-triphosphonododecylphosphonic acid (CID 175021519) is 1,12,12-triphosphonododecylphosphonic acid.
What is the SMILES notation for 1,12,12-triphosphonododecylphosphonic acid?
The canonical SMILES for 1,12,12-triphosphonododecylphosphonic acid is O=P(O)(O)C(CCCCCCCCCCC(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1,12,12-triphosphonododecylphosphonic acid?
The InChIKey is LPPMFPSOUCWTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30O12P4/c13-25(14,15)11(26(16,17)18)9-7-5-3-1-2-4-6-8-10-12(27(19,20)21)28(22,23)24/h11-12H,1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of 1,12,12-triphosphonododecylphosphonic acid?
1,12,12-triphosphonododecylphosphonic acid has a molecular weight of 490.26 g/mol, XLogP of 2.25, 15 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12,12-triphosphonododecylphosphonic acid is sourced from PubChem (CID 175021519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).