(E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol

C21H33O4P — CID 101157521

IUPAC(E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol
SMILESCC(C)OP(=O)(OC(C)C)/C(=C/c1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C21H33O4P/c1-16(2)24-26(23,25-17(3)4)20(15-18-11-7-5-8-12-18)21(22)19-13-9-6-10-14-19/h5,7-8,11-12,15-17,19,21-22H,6,9-10,13-14H2,1-4H3/b20-15+
InChIKeyNWUVJHZNIRFFGQ-HMMYKYKNSA-N
MW380.47 g/mol
LogP6.01
Rot. Bonds8

About (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol

(E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol (PubChem CID 101157521) has the molecular formula C21H33O4P and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol
PubChem CID101157521
Molecular FormulaC21H33O4P
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name(E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol
SMILESCC(C)OP(=O)(OC(C)C)/C(=C/c1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C21H33O4P/c1-16(2)24-26(23,25-17(3)4)20(15-18-11-7-5-8-12-18)21(22)19-13-9-6-10-14-19/h5,7-8,11-12,15-17,19,21-22H,6,9-10,13-14H2,1-4H3/b20-15+
InChIKeyNWUVJHZNIRFFGQ-HMMYKYKNSA-N
XLogP6.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol?
The IUPAC name of (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol (CID 101157521) is (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol is CC(C)OP(=O)(OC(C)C)/C(=C/c1ccccc1)C(O)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol?
The InChIKey is NWUVJHZNIRFFGQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H33O4P/c1-16(2)24-26(23,25-17(3)4)20(15-18-11-7-5-8-12-18)21(22)19-13-9-6-10-14-19/h5,7-8,11-12,15-17,19,21-22H,6,9-10,13-14H2,1-4H3/b20-15+.
What are the key properties of (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol?
(E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol has a molecular weight of 380.47 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-2-di(propan-2-yloxy)phosphoryl-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 101157521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).