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

C12H21O6P — CID 15735609

IUPAC(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid
SMILESCC(C)CP(=O)(O)C/C(=C\CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H21O6P/c1-9(2)7-19(17,18)8-10(12(15)16)5-3-4-6-11(13)14/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/b10-5+
InChIKeyFODADWOAGKVGEP-BJMVGYQFSA-N
MW292.27 g/mol
LogP2.18
Rot. Bonds9

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

(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid (PubChem CID 15735609) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid
PubChem CID15735609
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid
SMILESCC(C)CP(=O)(O)C/C(=C\CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H21O6P/c1-9(2)7-19(17,18)8-10(12(15)16)5-3-4-6-11(13)14/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/b10-5+
InChIKeyFODADWOAGKVGEP-BJMVGYQFSA-N
XLogP2.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid?
The IUPAC name of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid (CID 15735609) is (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid.
What is the SMILES notation for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid?
The canonical SMILES for (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid is CC(C)CP(=O)(O)C/C(=C\CCCC(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid?
The InChIKey is FODADWOAGKVGEP-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H21O6P/c1-9(2)7-19(17,18)8-10(12(15)16)5-3-4-6-11(13)14/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/b10-5+.
What are the key properties of (Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid?
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid has a molecular weight of 292.27 g/mol, XLogP of 2.18, 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]hept-2-enedioic acid is sourced from PubChem (CID 15735609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).