1-diethoxyphosphoryl-4-methylpenta-1,3-diene

C10H19O3P — CID 72805450

IUPAC1-diethoxyphosphoryl-4-methylpenta-1,3-diene
SMILESCCOP(=O)(C=CC=C(C)C)OCC
InChIInChI=1S/C10H19O3P/c1-5-12-14(11,13-6-2)9-7-8-10(3)4/h7-9H,5-6H2,1-4H3
InChIKeyMOJVBBAFCDNIMT-UHFFFAOYSA-N
MW218.23 g/mol
LogP3.73
Rot. Bonds6

About 1-diethoxyphosphoryl-4-methylpenta-1,3-diene

1-diethoxyphosphoryl-4-methylpenta-1,3-diene (PubChem CID 72805450) has the molecular formula C10H19O3P and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-methylpenta-1,3-diene
PubChem CID72805450
Molecular FormulaC10H19O3P
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Name1-diethoxyphosphoryl-4-methylpenta-1,3-diene
SMILESCCOP(=O)(C=CC=C(C)C)OCC
InChIInChI=1S/C10H19O3P/c1-5-12-14(11,13-6-2)9-7-8-10(3)4/h7-9H,5-6H2,1-4H3
InChIKeyMOJVBBAFCDNIMT-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 53.73
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

Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Diethyl (2-methylallyl)phosphonate
CID 11008747
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
Diethyl (5-methylhexa-1,3,4-trien-3-yl)phosphonate
CID 12520739
Ethoxy-(3-methylbut-2-enyl)-oxophosphanium
CID 11147884
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
(1E)-1-diethoxyphosphoryl-buta-1,3-diene
CID 11446819
Diethyl (2-methylprop-1-en-1-yl)phosphonate
CID 13814071
Diethyl 2-butenephosphonate
CID 23280288
1-Diethoxyphosphorylbuta-1,3-diene
CID 53722915
Diallyl isobutene phosphonate
CID 54356130

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-4-methylpenta-1,3-diene?
The IUPAC name of 1-diethoxyphosphoryl-4-methylpenta-1,3-diene (CID 72805450) is 1-diethoxyphosphoryl-4-methylpenta-1,3-diene.
What is the SMILES notation for 1-diethoxyphosphoryl-4-methylpenta-1,3-diene?
The canonical SMILES for 1-diethoxyphosphoryl-4-methylpenta-1,3-diene is CCOP(=O)(C=CC=C(C)C)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-4-methylpenta-1,3-diene?
The InChIKey is MOJVBBAFCDNIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O3P/c1-5-12-14(11,13-6-2)9-7-8-10(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-4-methylpenta-1,3-diene?
1-diethoxyphosphoryl-4-methylpenta-1,3-diene has a molecular weight of 218.23 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-methylpenta-1,3-diene is sourced from PubChem (CID 72805450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).