[(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid

C16H32O5P2 — CID 10090298

IUPAC[(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C16H32O5P2/c1-14(2)10-9-12-15(3)11-7-5-6-8-13-16(22(4,17)18)23(19,20)21/h10-11,16H,5-9,12-13H2,1-4H3,(H,17,18)(H2,19,20,21)/b15-11+
InChIKeySGHSEOAKCTYRFU-RVDMUPIBSA-N
MW366.38 g/mol
LogP5.03
Rot. Bonds11

About [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid

[(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid (PubChem CID 10090298) has the molecular formula C16H32O5P2 and a molecular weight of 366.38 g/mol. Its IUPAC name is [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid
PubChem CID10090298
Molecular FormulaC16H32O5P2
Molecular Weight366.38 g/mol
Exact Mass366.17
IUPAC Name[(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C16H32O5P2/c1-14(2)10-9-12-15(3)11-7-5-6-8-13-16(22(4,17)18)23(19,20)21/h10-11,16H,5-9,12-13H2,1-4H3,(H,17,18)(H2,19,20,21)/b15-11+
InChIKeySGHSEOAKCTYRFU-RVDMUPIBSA-N
XLogP5.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid?
The IUPAC name of [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid (CID 10090298) is [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid.
What is the SMILES notation for [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid?
The canonical SMILES for [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCCCC(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid?
The InChIKey is SGHSEOAKCTYRFU-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H32O5P2/c1-14(2)10-9-12-15(3)11-7-5-6-8-13-16(22(4,17)18)23(19,20)21/h10-11,16H,5-9,12-13H2,1-4H3,(H,17,18)(H2,19,20,21)/b15-11+.
What are the key properties of [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid?
[(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid has a molecular weight of 366.38 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-1-[hydroxy(methyl)phosphoryl]-8,12-dimethyltrideca-7,11-dienyl]phosphonic acid is sourced from PubChem (CID 10090298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).