(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid

C13H25O4P — CID 15735598

IUPAC(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid
SMILESCCCCC/C=C(/CP(=O)(O)CC(C)C)C(=O)O
InChIInChI=1S/C13H25O4P/c1-4-5-6-7-8-12(13(14)15)10-18(16,17)9-11(2)3/h8,11H,4-7,9-10H2,1-3H3,(H,14,15)(H,16,17)/b12-8-
InChIKeyPETIPQCXQCSZOQ-WQLSENKSSA-N
MW276.31 g/mol
LogP3.50
Rot. Bonds9

About (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid

(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid (PubChem CID 15735598) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid
PubChem CID15735598
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid
SMILESCCCCC/C=C(/CP(=O)(O)CC(C)C)C(=O)O
InChIInChI=1S/C13H25O4P/c1-4-5-6-7-8-12(13(14)15)10-18(16,17)9-11(2)3/h8,11H,4-7,9-10H2,1-3H3,(H,14,15)(H,16,17)/b12-8-
InChIKeyPETIPQCXQCSZOQ-WQLSENKSSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-8-diethoxyphosphoryl-2-methyl-7-oxooct-2-enoic acid
CID 24898430
Propyl-5-phosphonopentenoic acid
CID 129709734
(E)-3-cyclohexyl-2-(hydroxyisobutylphosphinoyl)methylpropenoic acid
CID 9795946
(Z)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
CID 15735532
(E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
CID 15735534
(Z)-2-[[butyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
CID 15735537
(E)-2-[[butyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
CID 15735538
(Z)-2-[[cyclohexylmethyl(hydroxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid
CID 15735579
(Z)-3-cyclohexyl-2-(hydroxyisobutylphosphinoyl)methylpropenoic acid
CID 15735587
(Z)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid
CID 15735589
(E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid
CID 15735590
(Z)-3-cyclohexyl-2-[[hexyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
CID 15735591

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid?
The IUPAC name of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid (CID 15735598) is (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid.
What is the SMILES notation for (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid?
The canonical SMILES for (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid is CCCCC/C=C(/CP(=O)(O)CC(C)C)C(=O)O.
What is the InChIKey of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid?
The InChIKey is PETIPQCXQCSZOQ-WQLSENKSSA-N. The full InChI is InChI=1S/C13H25O4P/c1-4-5-6-7-8-12(13(14)15)10-18(16,17)9-11(2)3/h8,11H,4-7,9-10H2,1-3H3,(H,14,15)(H,16,17)/b12-8-.
What are the key properties of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid?
(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid has a molecular weight of 276.31 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid is sourced from PubChem (CID 15735598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).