(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene

C10H17F2O3P — CID 11470799

IUPAC(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C10H17F2O3P/c1-5-14-16(13,15-6-2)10(11,12)8-7-9(3)4/h7-8H,3,5-6H2,1-2,4H3/b8-7+
InChIKeyUBPDPHNJPYEMFU-BQYQJAHWSA-N
MW254.21 g/mol
LogP3.98
Rot. Bonds7

About (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene

(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene (PubChem CID 11470799) has the molecular formula C10H17F2O3P and a molecular weight of 254.21 g/mol. Its IUPAC name is (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene.

Molecular Properties

Compound Name(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene
PubChem CID11470799
Molecular FormulaC10H17F2O3P
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C10H17F2O3P/c1-5-14-16(13,15-6-2)10(11,12)8-7-9(3)4/h7-8H,3,5-6H2,1-2,4H3/b8-7+
InChIKeyUBPDPHNJPYEMFU-BQYQJAHWSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

((E)-1,1-Difluoro-hept-2-enyl)-phosphonic acid diethyl ester
CID 10539959
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene
CID 11003655
(E)-5-diethoxyphosphoryl-5,5-difluoropent-2-ene
CID 14268060
(Z)-5-diethoxyphosphoryl-5,5-difluoropent-2-ene
CID 139264136
(3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene
CID 89392682
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]cyclopropane
CID 10828883
(3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-diene
CID 11254278
5-Diethoxyphosphoryl-5,5-difluoro-2-methylpent-2-ene
CID 14268061
1-[Diethoxyphosphoryl(difluoro)methyl]cyclopentene
CID 15418135
6-Diethoxyphosphoryl-7,7-difluoro-2-methylhept-2-ene
CID 23236893

Frequently Asked Questions

What is the IUPAC name of (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene?
The IUPAC name of (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene (CID 11470799) is (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene.
What is the SMILES notation for (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene?
The canonical SMILES for (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene is C=C(C)/C=C/C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene?
The InChIKey is UBPDPHNJPYEMFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17F2O3P/c1-5-14-16(13,15-6-2)10(11,12)8-7-9(3)4/h7-8H,3,5-6H2,1-2,4H3/b8-7+.
What are the key properties of (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene?
(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene has a molecular weight of 254.21 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-diene is sourced from PubChem (CID 11470799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).