(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid

C19H27O4P — CID 67805004

IUPAC(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
SMILESCCOP(=O)(C/C(=C/C1CCCCC1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C19H27O4P/c1-2-23-24(22,14-17-11-7-4-8-12-17)15-18(19(20)21)13-16-9-5-3-6-10-16/h4,7-8,11-13,16H,2-3,5-6,9-10,14-15H2,1H3,(H,20,21)/b18-13-
InChIKeyUVGDBAYFPWHYGT-AQTBWJFISA-N
MW350.40 g/mol
LogP5.09
Rot. Bonds8

About (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid

(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid (PubChem CID 67805004) has the molecular formula C19H27O4P and a molecular weight of 350.40 g/mol. Its IUPAC name is (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
PubChem CID67805004
Molecular FormulaC19H27O4P
Molecular Weight350.40 g/mol
Exact Mass350.16
IUPAC Name(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
SMILESCCOP(=O)(C/C(=C/C1CCCCC1)C(=O)O)Cc1ccccc1
InChIInChI=1S/C19H27O4P/c1-2-23-24(22,14-17-11-7-4-8-12-17)15-18(19(20)21)13-16-9-5-3-6-10-16/h4,7-8,11-13,16H,2-3,5-6,9-10,14-15H2,1H3,(H,20,21)/b18-13-
InChIKeyUVGDBAYFPWHYGT-AQTBWJFISA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
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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Related Compounds

2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoic acid
CID 67804026
(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium
CID 67804824
ethyl (Z)-2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoate
CID 15735578
methyl (E)-3-cyclohexyl-2-[(phenylmethoxyamino)methyl]prop-2-enoate
CID 139261982
(Z)-3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 15735587
3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid
CID 70354629
2-[[1-aminohexyl(hydroxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid
CID 54408804
1-[4-[benzyl(cyclohexyl)phosphoryl]phenyl]ethanone
CID 102488052
3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid
CID 70354628
1-benzyl-2-diethoxyphosphorylpyrrolidine
CID 12765070
1-[(E)-1-cyclohexyl-3-phenylprop-1-en-2-yl]-4-methoxybenzene
CID 11120345
[ethoxy(2-phenylsulfanylethyl)phosphoryl]methylbenzene
CID 161044243

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
The IUPAC name of (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid (CID 67805004) is (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
The canonical SMILES for (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid is CCOP(=O)(C/C(=C/C1CCCCC1)C(=O)O)Cc1ccccc1.
What is the InChIKey of (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
The InChIKey is UVGDBAYFPWHYGT-AQTBWJFISA-N. The full InChI is InChI=1S/C19H27O4P/c1-2-23-24(22,14-17-11-7-4-8-12-17)15-18(19(20)21)13-16-9-5-3-6-10-16/h4,7-8,11-13,16H,2-3,5-6,9-10,14-15H2,1H3,(H,20,21)/b18-13-.
What are the key properties of (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid?
(E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid has a molecular weight of 350.40 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[benzyl(ethoxy)phosphoryl]methyl]-3-cyclohexylprop-2-enoic acid is sourced from PubChem (CID 67805004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).