2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid

C13H21O7P — CID 123184295

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

About 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid

2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 123184295) has the molecular formula C13H21O7P and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid
PubChem CID123184295
Molecular FormulaC13H21O7P
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESCC=CC(=CC)COP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H21O7P/c1-3-5-10(4-2)8-20-21(18,19)9-11(13(16)17)6-7-12(14)15/h3-5,11H,6-9H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeySUFSJTRJDBXZIL-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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 91192235
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
2-[bis[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphorylmethyl]pentanedioic acid
CID 134564914
2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid
CID 140903597
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
2-[[[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-2-carboxyethoxy]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 140629415
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene
CID 89084201
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
CID 22466181

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid (CID 123184295) is 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid is CC=CC(=CC)COP(=O)(O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is SUFSJTRJDBXZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O7P/c1-3-5-10(4-2)8-20-21(18,19)9-11(13(16)17)6-7-12(14)15/h3-5,11H,6-9H2,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid?
2-[[2-ethylidenepent-3-enoxy(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-[[2-ethylidenepent-3-enoxy(hydroxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 123184295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).