4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene

C16H31O5P — CID 10592829

IUPAC4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene
SMILESCCCC(=C=C(C)COC(C)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C16H31O5P/c1-7-11-16(22(17,20-9-3)21-10-4)12-14(5)13-19-15(6)18-8-2/h15H,7-11,13H2,1-6H3
InChIKeyCPOWPVRHTNEAOK-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.88
Rot. Bonds12

About 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene

4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene (PubChem CID 10592829) has the molecular formula C16H31O5P and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene.

Molecular Properties

Compound Name4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene
PubChem CID10592829
Molecular FormulaC16H31O5P
Molecular Weight334.39 g/mol
Exact Mass334.19
IUPAC Name4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene
SMILESCCCC(=C=C(C)COC(C)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C16H31O5P/c1-7-11-16(22(17,20-9-3)21-10-4)12-14(5)13-19-15(6)18-8-2/h15H,7-11,13H2,1-6H3
InChIKeyCPOWPVRHTNEAOK-UHFFFAOYSA-N
XLogP4.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-diethoxyphosphoryl-5-(1-ethoxyethoxy)-2-methylpenta-2,3-dien-1-ol
CID 100942270
4-diethoxyphosphoryl-5-methoxy-2-methylpenta-2,3-dien-1-ol
CID 10754076
1-(4-diethoxyphosphoryl-2-methylhepta-2,3-dienyl)-5-methylpyrimidine-2,4-dione
CID 11337676
1,1-diethoxyethane
CID 7765
ethoxy(3-methylnona-3,4-dien-5-yl)phosphinic acid
CID 25215582
2-diethoxyphosphorylpent-1-ene
CID 11844671
1-ethoxyethyl 2-diethoxyphosphorylacetate
CID 88781181
carbonic acid;1,1-diethoxyethane
CID 87827362
butane;1,1-diethoxyethane;ethenone
CID 87967694
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
1-ethoxyethyl 1-propoxyethyl hydrogen phosphate
CID 126505914
1,1-diethoxyethane;sulfane
CID 87563963

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene?
The IUPAC name of 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene (CID 10592829) is 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene.
What is the SMILES notation for 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene?
The canonical SMILES for 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene is CCCC(=C=C(C)COC(C)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene?
The InChIKey is CPOWPVRHTNEAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O5P/c1-7-11-16(22(17,20-9-3)21-10-4)12-14(5)13-19-15(6)18-8-2/h15H,7-11,13H2,1-6H3.
What are the key properties of 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene?
4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene has a molecular weight of 334.39 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-1-(1-ethoxyethoxy)-2-methylhepta-2,3-diene is sourced from PubChem (CID 10592829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).