(E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne

C10H17O3P — CID 5370224

IUPAC(E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne
SMILESC/C=C(\C)C#CP(=O)(OCC)OCC
InChIInChI=1S/C10H17O3P/c1-5-10(4)8-9-14(11,12-6-2)13-7-3/h5H,6-7H2,1-4H3/b10-5+
InChIKeyWUTHEMGPSAQPLH-BJMVGYQFSA-N
MW216.22 g/mol
LogP3.18
Rot. Bonds4

About (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne

(E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne (PubChem CID 5370224) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne.

Molecular Properties

Compound Name(E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne
PubChem CID5370224
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name(E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne
SMILESC/C=C(\C)C#CP(=O)(OCC)OCC
InChIInChI=1S/C10H17O3P/c1-5-10(4)8-9-14(11,12-6-2)13-7-3/h5H,6-7H2,1-4H3/b10-5+
InChIKeyWUTHEMGPSAQPLH-BJMVGYQFSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 101187988
CID 101187988
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
3-diethoxyphosphoryl-2-methylprop-2-enoic acid
CID 71398288
(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
CID 134922864
acetic acid;triethyl phosphate
CID 161446956
1-chloro-2-[chloro(ethoxy)phosphoryl]oxyprop-1-ene
CID 23262846
(Z)-3-diethoxyphosphorylhept-2-ene
CID 101401796
(E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene
CID 10822947
3-(2-diethoxyphosphorylethynyl)pyridine
CID 11107433
carbonic acid;prop-1-ene;triethyl phosphate
CID 174925075
(Z)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525125

Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne?
The IUPAC name of (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne (CID 5370224) is (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne.
What is the SMILES notation for (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne?
The canonical SMILES for (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne is C/C=C(\C)C#CP(=O)(OCC)OCC.
What is the InChIKey of (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne?
The InChIKey is WUTHEMGPSAQPLH-BJMVGYQFSA-N. The full InChI is InChI=1S/C10H17O3P/c1-5-10(4)8-9-14(11,12-6-2)13-7-3/h5H,6-7H2,1-4H3/b10-5+.
What are the key properties of (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne?
(E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne has a molecular weight of 216.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphoryl-3-methylpent-3-en-1-yne is sourced from PubChem (CID 5370224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).