(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol

C9H17O4P — CID 15453808

IUPAC(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol
SMILESCCOP(=O)(/C=C/C(C)=C/O)OCC
InChIInChI=1S/C9H17O4P/c1-4-12-14(11,13-5-2)7-6-9(3)8-10/h6-8,10H,4-5H2,1-3H3/b7-6+,9-8+
InChIKeyXOCRWRQWLGQXAS-BLHCBFLLSA-N
MW220.20 g/mol
LogP3.23
Rot. Bonds6

About (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol

(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol (PubChem CID 15453808) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol
PubChem CID15453808
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol
SMILESCCOP(=O)(/C=C/C(C)=C/O)OCC
InChIInChI=1S/C9H17O4P/c1-4-12-14(11,13-5-2)7-6-9(3)8-10/h6-8,10H,4-5H2,1-3H3/b7-6+,9-8+
InChIKeyXOCRWRQWLGQXAS-BLHCBFLLSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3E)-1-diethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 139664435
1-diethoxyphosphoryl-3-methylbut-1-ene
CID 71407469
CID 134857162
CID 134857162
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
N-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]acetamide
CID 15270678
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
1-diethoxyphosphoryl-3,7-dimethylocta-1,6-diene
CID 123175625
(E)-1,2-bis(diethoxyphosphoryl)prop-1-ene
CID 14294563
(1E,3E)-1-diethoxyphosphorylhexa-1,3-diene
CID 13450210
[(E)-2-diethoxyphosphorylethenoxy]-trimethylsilane
CID 23415625
(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
CID 134922864
3-diethoxyphosphoryl-2-methylprop-2-enoic acid
CID 71398288

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol?
The IUPAC name of (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol (CID 15453808) is (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol.
What is the SMILES notation for (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol?
The canonical SMILES for (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol is CCOP(=O)(/C=C/C(C)=C/O)OCC.
What is the InChIKey of (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol?
The InChIKey is XOCRWRQWLGQXAS-BLHCBFLLSA-N. The full InChI is InChI=1S/C9H17O4P/c1-4-12-14(11,13-5-2)7-6-9(3)8-10/h6-8,10H,4-5H2,1-3H3/b7-6+,9-8+.
What are the key properties of (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol?
(1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol has a molecular weight of 220.20 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-diethoxyphosphoryl-2-methylbuta-1,3-dien-1-ol is sourced from PubChem (CID 15453808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).