6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid

C12H26O10P2 — CID 59112421

IUPAC6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid
SMILESCCC(CC(CC(CC(C)OCO)P(=O)(O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H26O10P2/c1-3-10(23(16,17)18)5-9(12(14)15)6-11(24(19,20)21)4-8(2)22-7-13/h8-11,13H,3-7H2,1-2H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyWNQNFUGKVLYZRK-UHFFFAOYSA-N
MW392.28 g/mol
LogP0.71
Rot. Bonds12

About 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid

6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid (PubChem CID 59112421) has the molecular formula C12H26O10P2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid.

Molecular Properties

Compound Name6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid
PubChem CID59112421
Molecular FormulaC12H26O10P2
Molecular Weight392.28 g/mol
Exact Mass392.10
IUPAC Name6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid
SMILESCCC(CC(CC(CC(C)OCO)P(=O)(O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H26O10P2/c1-3-10(23(16,17)18)5-9(12(14)15)6-11(24(19,20)21)4-8(2)22-7-13/h8-11,13H,3-7H2,1-2H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyWNQNFUGKVLYZRK-UHFFFAOYSA-N
XLogP0.71
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4,6,8,10,12,14,16,18,20-decaphosphonodocosyl)-3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-nonatriacontaphosphonooctacontyl]phosphonic acid
CID 140627932
2-ethyl-6-phosphonooctanoic acid
CID 89335003
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
6-ethoxycarbonyloctan-4-ylphosphonic acid
CID 22616131
4-methyl-2-(phosphonomethyl)pentanoic acid
CID 151960225
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
3-phosphonopentane-1,1,1-tricarboxylic acid
CID 88804997
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
2-(2-phosphonopent-4-enyl)pentanedioic acid
CID 19357820
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid?
The IUPAC name of 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid (CID 59112421) is 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid.
What is the SMILES notation for 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid?
The canonical SMILES for 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid is CCC(CC(CC(CC(C)OCO)P(=O)(O)O)C(=O)O)P(=O)(O)O.
What is the InChIKey of 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid?
The InChIKey is WNQNFUGKVLYZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O10P2/c1-3-10(23(16,17)18)5-9(12(14)15)6-11(24(19,20)21)4-8(2)22-7-13/h8-11,13H,3-7H2,1-2H3,(H,14,15)(H2,16,17,18)(H2,19,20,21).
What are the key properties of 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid?
6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid has a molecular weight of 392.28 g/mol, XLogP of 0.71, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethoxy)-4-phosphono-2-(2-phosphonobutyl)heptanoic acid is sourced from PubChem (CID 59112421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).