2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid

C15H21O6P — CID 54106735

IUPAC2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
SMILESCc1ccc(P(=O)(O)CC(CCC(=O)O)C(=O)O)c(C)c1C
InChIInChI=1S/C15H21O6P/c1-9-4-6-13(11(3)10(9)2)22(20,21)8-12(15(18)19)5-7-14(16)17/h4,6,12H,5,7-8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNEGRCQILUDHNAY-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.07
Rot. Bonds7

About 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid

2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid (PubChem CID 54106735) has the molecular formula C15H21O6P and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
PubChem CID54106735
Molecular FormulaC15H21O6P
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Name2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
SMILESCc1ccc(P(=O)(O)CC(CCC(=O)O)C(=O)O)c(C)c1C
InChIInChI=1S/C15H21O6P/c1-9-4-6-13(11(3)10(9)2)22(20,21)8-12(15(18)19)5-7-14(16)17/h4,6,12H,5,7-8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNEGRCQILUDHNAY-UHFFFAOYSA-N
XLogP2.07
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 142037529
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081
octane-1,3,6,8-tetracarboxylic acid
CID 89155877

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid (CID 54106735) is 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid is Cc1ccc(P(=O)(O)CC(CCC(=O)O)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid?
The InChIKey is NEGRCQILUDHNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O6P/c1-9-4-6-13(11(3)10(9)2)22(20,21)8-12(15(18)19)5-7-14(16)17/h4,6,12H,5,7-8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid?
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid has a molecular weight of 328.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 54106735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).