(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid

C7H20O12P4 — CID 130302847

IUPAC(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid
SMILESCC(CCCC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H20O12P4/c1-5(7(22(14,15)16)23(17,18)19)3-2-4-6(20(8,9)10)21(11,12)13/h5-7H,2-4H2,1H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyQHMGILPGJVRJCJ-UHFFFAOYSA-N
MW420.12 g/mol
LogP0.16
Rot. Bonds9

About (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid

(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid (PubChem CID 130302847) has the molecular formula C7H20O12P4 and a molecular weight of 420.12 g/mol. Its IUPAC name is (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid.

Molecular Properties

Compound Name(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid
PubChem CID130302847
Molecular FormulaC7H20O12P4
Molecular Weight420.12 g/mol
Exact Mass419.99
IUPAC Name(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid
SMILESCC(CCCC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H20O12P4/c1-5(7(22(14,15)16)23(17,18)19)3-2-4-6(20(8,9)10)21(11,12)13/h5-7H,2-4H2,1H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyQHMGILPGJVRJCJ-UHFFFAOYSA-N
XLogP0.16
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.12
LogP ≤ 50.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,12,12-triphosphonododecylphosphonic acid
CID 175021519
1-phosphonoicosylphosphonic acid
CID 139609780
1-phosphonododecylphosphonic acid
CID 6454178
(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid
CID 87165714
[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid
CID 22146136
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
2,2-diphosphonoethyl-dimethyl-octylphosphanium
CID 25023873
CID 173084033
CID 173084033

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid?
The IUPAC name of (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid (CID 130302847) is (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid.
What is the SMILES notation for (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid?
The canonical SMILES for (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid is CC(CCCC(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid?
The InChIKey is QHMGILPGJVRJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H20O12P4/c1-5(7(22(14,15)16)23(17,18)19)3-2-4-6(20(8,9)10)21(11,12)13/h5-7H,2-4H2,1H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19).
What are the key properties of (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid?
(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid has a molecular weight of 420.12 g/mol, XLogP of 0.16, 9 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,6,6-triphosphonohexyl)phosphonic acid is sourced from PubChem (CID 130302847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).