2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid

C13H21O7P — CID 91192235

IUPAC2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESCC=CC(=CC)OCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H21O7P/c1-3-5-11(4-2)20-9-21(18,19)8-10(13(16)17)6-7-12(14)15/h3-5,10H,6-9H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCTDPKXZYGWLBQT-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.28
Rot. Bonds10

About 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid

2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 91192235) has the molecular formula C13H21O7P and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
PubChem CID91192235
Molecular FormulaC13H21O7P
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESCC=CC(=CC)OCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H21O7P/c1-3-5-11(4-2)20-9-21(18,19)8-10(13(16)17)6-7-12(14)15/h3-5,10H,6-9H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyCTDPKXZYGWLBQT-UHFFFAOYSA-N
XLogP2.28
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 123184295
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
CID 90997492
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
CID 54106735
2-[bis[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphorylmethyl]pentanedioic acid
CID 134564914
5-amino-2-[[hydroxy(nonyl)phosphoryl]methyl]-5-oxopentanoic acid
CID 58610822
2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid
CID 140903597
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253

Frequently Asked Questions

What is the IUPAC name of 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid (CID 91192235) is 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid is CC=CC(=CC)OCP(=O)(O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is CTDPKXZYGWLBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O7P/c1-3-5-11(4-2)20-9-21(18,19)8-10(13(16)17)6-7-12(14)15/h3-5,10H,6-9H2,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid has a molecular weight of 320.28 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 91192235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).