(E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid

C13H23O4P — CID 15735590

IUPAC(E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid
SMILESCC(C)P(=O)(O)C/C(=C/C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23O4P/c1-10(2)18(16,17)9-12(13(14)15)8-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3,(H,14,15)(H,16,17)/b12-8-
InChIKeyFAWVODOWGRCLKX-WQLSENKSSA-N
MW274.30 g/mol
LogP3.26
Rot. Bonds5

About (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid

(E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid (PubChem CID 15735590) has the molecular formula C13H23O4P and a molecular weight of 274.30 g/mol. Its IUPAC name is (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid
PubChem CID15735590
Molecular FormulaC13H23O4P
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Name(E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid
SMILESCC(C)P(=O)(O)C/C(=C/C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23O4P/c1-10(2)18(16,17)9-12(13(14)15)8-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3,(H,14,15)(H,16,17)/b12-8-
InChIKeyFAWVODOWGRCLKX-WQLSENKSSA-N
XLogP3.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid (CID 15735590) is (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid is CC(C)P(=O)(O)C/C(=C/C1CCCCC1)C(=O)O.
What is the InChIKey of (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid?
The InChIKey is FAWVODOWGRCLKX-WQLSENKSSA-N. The full InChI is InChI=1S/C13H23O4P/c1-10(2)18(16,17)9-12(13(14)15)8-11-6-4-3-5-7-11/h8,10-11H,3-7,9H2,1-2H3,(H,14,15)(H,16,17)/b12-8-.
What are the key properties of (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid?
(E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid has a molecular weight of 274.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-2-[[hydroxy(propan-2-yl)phosphoryl]methyl]prop-2-enoic acid is sourced from PubChem (CID 15735590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).