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

C12H21O4P — CID 15735534

IUPAC(E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
SMILESCCP(=O)(O)C/C(=C/C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21O4P/c1-2-17(15,16)9-11(12(13)14)8-10-6-4-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,13,14)(H,15,16)/b11-8-
InChIKeyYGTHSOAZCVACOA-FLIBITNWSA-N
MW260.27 g/mol
LogP2.87
Rot. Bonds5

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

(E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid (PubChem CID 15735534) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is (E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
PubChem CID15735534
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name(E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid
SMILESCCP(=O)(O)C/C(=C/C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21O4P/c1-2-17(15,16)9-11(12(13)14)8-10-6-4-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,13,14)(H,15,16)/b11-8-
InChIKeyYGTHSOAZCVACOA-FLIBITNWSA-N
XLogP2.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.87
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-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid (CID 15735534) is (E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid is CCP(=O)(O)C/C(=C/C1CCCCC1)C(=O)O.
What is the InChIKey of (E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
The InChIKey is YGTHSOAZCVACOA-FLIBITNWSA-N. The full InChI is InChI=1S/C12H21O4P/c1-2-17(15,16)9-11(12(13)14)8-10-6-4-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,13,14)(H,15,16)/b11-8-.
What are the key properties of (E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid?
(E)-3-cyclohexyl-2-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.87, 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-[[ethyl(hydroxy)phosphoryl]methyl]prop-2-enoic acid is sourced from PubChem (CID 15735534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).