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

C11H21O4P — CID 12591885

IUPAC2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
SMILESC=C(C(OC)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C11H21O4P/c1-7-14-16(12,15-8-2)10(5)11(13-6)9(3)4/h5,7-8H2,1-4,6H3
InChIKeyOMBQSXAACKGEBG-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.71
Rot. Bonds7

About 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene

2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene (PubChem CID 12591885) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
PubChem CID12591885
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
SMILESC=C(C(OC)=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C11H21O4P/c1-7-14-16(12,15-8-2)10(5)11(13-6)9(3)4/h5,7-8H2,1-4,6H3
InChIKeyOMBQSXAACKGEBG-UHFFFAOYSA-N
XLogP3.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.71
H-Bond Donors ≤ 50
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

2-Dimethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-dien-1-one
CID 134893370
(E)-2-diethoxyphosphoryl-1,3-dimethoxybut-2-ene
CID 12483411
(E)-2-dipropoxyphosphoryl-1,3-dimethoxybut-2-ene
CID 12483412
Iobvghoylxiggr-uhfffaoysa-
CID 12591884
(Z)-2-diethoxyphosphoryl-1,3-dimethoxybut-2-ene
CID 23268151
(1Z)-2-diethoxyphosphoryl-1-methoxy-4-methylpenta-1,3-diene
CID 11086109
Dipropyl (3-methoxybuta-1,3-dien-2-yl)phosphonate
CID 12591878
2-Dipropoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
CID 12591886
2-Dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
CID 12591887
(4E)-4-diethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
CID 12599213
(4E)-4-dimethoxyphosphoryl-3-ethoxy-2-methylhexa-2,4-diene
CID 12890472
(4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene
CID 12890473

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The IUPAC name of 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene (CID 12591885) is 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene.
What is the SMILES notation for 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The canonical SMILES for 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene is C=C(C(OC)=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The InChIKey is OMBQSXAACKGEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-7-14-16(12,15-8-2)10(5)11(13-6)9(3)4/h5,7-8H2,1-4,6H3.
What are the key properties of 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene has a molecular weight of 248.26 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene is sourced from PubChem (CID 12591885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).