(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid

C12H23O4P — CID 15735602

IUPAC(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
SMILESCC(C)CP(=O)(O)C/C(=C/C(C)(C)C)C(=O)O
InChIInChI=1S/C12H23O4P/c1-9(2)7-17(15,16)8-10(11(13)14)6-12(3,4)5/h6,9H,7-8H2,1-5H3,(H,13,14)(H,15,16)/b10-6-
InChIKeyLAHIJDMBNBXTRR-POHAHGRESA-N
MW262.29 g/mol
LogP2.97
Rot. Bonds5

About (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid

(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid (PubChem CID 15735602) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
PubChem CID15735602
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
SMILESCC(C)CP(=O)(O)C/C(=C/C(C)(C)C)C(=O)O
InChIInChI=1S/C12H23O4P/c1-9(2)7-17(15,16)8-10(11(13)14)6-12(3,4)5/h6,9H,7-8H2,1-5H3,(H,13,14)(H,15,16)/b10-6-
InChIKeyLAHIJDMBNBXTRR-POHAHGRESA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid
CID 15735596
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid
CID 15735597
(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]oct-2-enoic acid
CID 15735598
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid
CID 15735601
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4-methylpent-2-enoic acid
CID 15735603
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoic acid
CID 15735604
(Z)-3-cyclopropyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 15735605
(Z)-6-chloro-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoic acid
CID 15735607
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]hept-2-enedioic acid
CID 15735609
(Z)-3-cyclopropyl-2-[[(2,2-dimethylcyclopropyl)-hydroxyphosphoryl]methyl]prop-2-enoic acid
CID 15735610
(E)-2,4-dimethyl-4-phosphonohex-2-enoic acid
CID 17787748
(Z)-2-(hydroxyisobutylphosphinoyl)methyl-4-methyl-2-heptenedioic acid
CID 18643487

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid (CID 15735602) is (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid is CC(C)CP(=O)(O)C/C(=C/C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid?
The InChIKey is LAHIJDMBNBXTRR-POHAHGRESA-N. The full InChI is InChI=1S/C12H23O4P/c1-9(2)7-17(15,16)8-10(11(13)14)6-12(3,4)5/h6,9H,7-8H2,1-5H3,(H,13,14)(H,15,16)/b10-6-.
What are the key properties of (E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid?
(E)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]-4,4-dimethylpent-2-enoic acid has a molecular weight of 262.29 g/mol, XLogP of 2.97, 5 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]-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 15735602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).