(E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol

C18H29O4P — CID 134948614

IUPAC(E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol
SMILESCCCCOP(=O)(OCCCC)[C@@H](O)/C(C)=C/c1ccccc1
InChIInChI=1S/C18H29O4P/c1-4-6-13-21-23(20,22-14-7-5-2)18(19)16(3)15-17-11-9-8-10-12-17/h8-12,15,18-19H,4-7,13-14H2,1-3H3/b16-15+/t18-/m1/s1
InChIKeyHKEBTABZKPEAGN-WXWBBQJKSA-N
MW340.40 g/mol
LogP5.23
Rot. Bonds11

About (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol

(E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol (PubChem CID 134948614) has the molecular formula C18H29O4P and a molecular weight of 340.40 g/mol. Its IUPAC name is (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol
PubChem CID134948614
Molecular FormulaC18H29O4P
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Name(E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol
SMILESCCCCOP(=O)(OCCCC)[C@@H](O)/C(C)=C/c1ccccc1
InChIInChI=1S/C18H29O4P/c1-4-6-13-21-23(20,22-14-7-5-2)18(19)16(3)15-17-11-9-8-10-12-17/h8-12,15,18-19H,4-7,13-14H2,1-3H3/b16-15+/t18-/m1/s1
InChIKeyHKEBTABZKPEAGN-WXWBBQJKSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol?
The IUPAC name of (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol (CID 134948614) is (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol is CCCCOP(=O)(OCCCC)[C@@H](O)/C(C)=C/c1ccccc1.
What is the InChIKey of (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol?
The InChIKey is HKEBTABZKPEAGN-WXWBBQJKSA-N. The full InChI is InChI=1S/C18H29O4P/c1-4-6-13-21-23(20,22-14-7-5-2)18(19)16(3)15-17-11-9-8-10-12-17/h8-12,15,18-19H,4-7,13-14H2,1-3H3/b16-15+/t18-/m1/s1.
What are the key properties of (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol?
(E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol has a molecular weight of 340.40 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-dibutoxyphosphoryl-2-methyl-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 134948614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).