(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid

C13H23O6P — CID 18643487

IUPAC(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid
SMILESCC(C)CP(=O)(O)C/C(=C\C(C)CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23O6P/c1-9(2)7-20(18,19)8-11(13(16)17)6-10(3)4-5-12(14)15/h6,9-10H,4-5,7-8H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/b11-6+
InChIKeyAEBDEYDYILVMBA-IZZDOVSWSA-N
MW306.30 g/mol
LogP2.42
Rot. Bonds9

About (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid

(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid (PubChem CID 18643487) has the molecular formula C13H23O6P and a molecular weight of 306.30 g/mol. Its IUPAC name is (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid
PubChem CID18643487
Molecular FormulaC13H23O6P
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid
SMILESCC(C)CP(=O)(O)C/C(=C\C(C)CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23O6P/c1-9(2)7-20(18,19)8-11(13(16)17)6-10(3)4-5-12(14)15/h6,9-10H,4-5,7-8H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/b11-6+
InChIKeyAEBDEYDYILVMBA-IZZDOVSWSA-N
XLogP2.42
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid?
The IUPAC name of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid (CID 18643487) is (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid.
What is the SMILES notation for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid?
The canonical SMILES for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid is CC(C)CP(=O)(O)C/C(=C\C(C)CCC(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid?
The InChIKey is AEBDEYDYILVMBA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H23O6P/c1-9(2)7-20(18,19)8-11(13(16)17)6-10(3)4-5-12(14)15/h6,9-10H,4-5,7-8H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/b11-6+.
What are the key properties of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid?
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid has a molecular weight of 306.30 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylhept-2-enedioic acid is sourced from PubChem (CID 18643487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).