(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid

C7H16O7P2 — CID 87165714

IUPAC(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid
SMILESCC(O)=CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H16O7P2/c1-6(8)4-2-3-5-7(15(9,10)11)16(12,13)14/h4,7-8H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyGQMWAQZZBOTJCH-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.30
Rot. Bonds6

About (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid

(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid (PubChem CID 87165714) has the molecular formula C7H16O7P2 and a molecular weight of 274.15 g/mol. Its IUPAC name is (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid.

Molecular Properties

Compound Name(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid
PubChem CID87165714
Molecular FormulaC7H16O7P2
Molecular Weight274.15 g/mol
Exact Mass274.04
IUPAC Name(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid
SMILESCC(O)=CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H16O7P2/c1-6(8)4-2-3-5-7(15(9,10)11)16(12,13)14/h4,7-8H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyGQMWAQZZBOTJCH-UHFFFAOYSA-N
XLogP1.30
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,12,12-triphosphonododecylphosphonic acid
CID 175021519
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
1-phosphonoicosylphosphonic acid
CID 139609780
1-phosphonododecylphosphonic acid
CID 6454178
(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
(2-methyl-1,6,6-triphosphonohexyl)phosphonic acid
CID 130302847
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
[2,2-bis(diphosphonomethyl)-1,6,6-triphosphonohexyl]phosphonic acid
CID 22146136
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid?
The IUPAC name of (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid (CID 87165714) is (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid.
What is the SMILES notation for (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid?
The canonical SMILES for (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid is CC(O)=CCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid?
The InChIKey is GQMWAQZZBOTJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O7P2/c1-6(8)4-2-3-5-7(15(9,10)11)16(12,13)14/h4,7-8H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid?
(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid has a molecular weight of 274.15 g/mol, XLogP of 1.30, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid is sourced from PubChem (CID 87165714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).