hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene

C23H54O10P3+ — CID 157314917

IUPAChydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene
SMILESC.C.C=C(C)CCC.CCCC(C)CP(C)(=O)O.CP(=O)(O)CC(CCC(=O)O)C(=O)O.C[P+](=O)O
InChIInChI=1S/C7H13O6P.C7H17O2P.C6H12.CH3O2P.2CH4/c1-14(12,13)4-5(7(10)11)2-3-6(8)9;1-4-5-7(2)6-10(3,8)9;1-4-5-6(2)3;1-4(2)3;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13);7H,4-6H2,1-3H3,(H,8,9);2,4-5H2,1,3H3;1H3;2*1H4/p+1
InChIKeyGLNCNKLEFIMVHR-UHFFFAOYSA-O
MW583.60 g/mol
LogP6.76
Rot. Bonds12

About hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene

hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene (PubChem CID 157314917) has the molecular formula C23H54O10P3+ and a molecular weight of 583.60 g/mol. Its IUPAC name is hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene.

Molecular Properties

Compound Namehydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene
PubChem CID157314917
Molecular FormulaC23H54O10P3+
Molecular Weight583.60 g/mol
Exact Mass583.29
IUPAC Namehydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene
SMILESC.C.C=C(C)CCC.CCCC(C)CP(C)(=O)O.CP(=O)(O)CC(CCC(=O)O)C(=O)O.C[P+](=O)O
InChIInChI=1S/C7H13O6P.C7H17O2P.C6H12.CH3O2P.2CH4/c1-14(12,13)4-5(7(10)11)2-3-6(8)9;1-4-5-7(2)6-10(3,8)9;1-4-5-6(2)3;1-4(2)3;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13);7H,4-6H2,1-3H3,(H,8,9);2,4-5H2,1,3H3;1H3;2*1H4/p+1
InChIKeyGLNCNKLEFIMVHR-UHFFFAOYSA-O
XLogP6.76
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
CID 90997492
7-[[hydroxy(methyl)phosphoryl]methyl]-8-oxononanoic acid
CID 100975379
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
2-[[tert-butyl(hydroxy)phosphoryl]methyl]pentanoic acid
CID 58988671
3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid
CID 54512413
2-heptylpentanedioic acid
CID 18353896
2-[3-[hydroxy(methyl)phosphoryl]propyl]hexanedioic acid
CID 87930790
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
4,8-dimethylundecanoic acid
CID 25230729
methane;hexakis(2-methylpent-1-ene)
CID 175346690
2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 91192235
icosane-1,3,7-tricarboxylic acid
CID 141268495

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene?
The IUPAC name of hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene (CID 157314917) is hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene.
What is the SMILES notation for hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene?
The canonical SMILES for hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene is C.C.C=C(C)CCC.CCCC(C)CP(C)(=O)O.CP(=O)(O)CC(CCC(=O)O)C(=O)O.C[P+](=O)O.
What is the InChIKey of hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene?
The InChIKey is GLNCNKLEFIMVHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13O6P.C7H17O2P.C6H12.CH3O2P.2CH4/c1-14(12,13)4-5(7(10)11)2-3-6(8)9;1-4-5-7(2)6-10(3,8)9;1-4-5-6(2)3;1-4(2)3;;/h5H,2-4H2,1H3,(H,8,9)(H,10,11)(H,12,13);7H,4-6H2,1-3H3,(H,8,9);2,4-5H2,1,3H3;1H3;2*1H4/p+1.
What are the key properties of hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene?
hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene has a molecular weight of 583.60 g/mol, XLogP of 6.76, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene is sourced from PubChem (CID 157314917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).