3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene

C12H21O3P — CID 134867268

IUPAC3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene
SMILESC=C=C(CCCC)P(=O)(OCC)OCC=C
InChIInChI=1S/C12H21O3P/c1-5-9-10-12(7-3)16(13,14-8-4)15-11-6-2/h6H,2-3,5,8-11H2,1,4H3
InChIKeyFKDBXXCTKYELOI-UHFFFAOYSA-N
MW244.27 g/mol
LogP4.28
Rot. Bonds9

About 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene

3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene (PubChem CID 134867268) has the molecular formula C12H21O3P and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene.

Molecular Properties

Compound Name3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene
PubChem CID134867268
Molecular FormulaC12H21O3P
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Name3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene
SMILESC=C=C(CCCC)P(=O)(OCC)OCC=C
InChIInChI=1S/C12H21O3P/c1-5-9-10-12(7-3)16(13,14-8-4)15-11-6-2/h6H,2-3,5,8-11H2,1,4H3
InChIKeyFKDBXXCTKYELOI-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, propyl-, diallyl ester
CID 3056462
Diethyl 3-butenylphosphonate
CID 10997850
Diethyl 1-octen-2-yl-phosphonate
CID 10857821
(E)-1-diethoxyphosphoryloct-1-ene
CID 11032225
(4-Pentenyl)phosphonic acid diethyl ester
CID 13462469
Diethyl undec-10-en-1-ylphosphonate
CID 23420214
(E)-1-diethoxyphosphoryl-3-fluorohex-1-ene
CID 11322355
(E)-1-diethoxyphosphoryloct-2-ene
CID 10444695
(Z)-1-diethoxyphosphorylhex-1-ene
CID 11063957
5-Diethoxyphosphoryl-5-methylselanylpent-1-ene
CID 15254223
5-Diethoxyphosphorylhex-1-ene
CID 85795847
6-Diethoxyphosphorylhept-1-ene
CID 85795853

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene?
The IUPAC name of 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene (CID 134867268) is 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene.
What is the SMILES notation for 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene?
The canonical SMILES for 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene is C=C=C(CCCC)P(=O)(OCC)OCC=C.
What is the InChIKey of 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene?
The InChIKey is FKDBXXCTKYELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O3P/c1-5-9-10-12(7-3)16(13,14-8-4)15-11-6-2/h6H,2-3,5,8-11H2,1,4H3.
What are the key properties of 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene?
3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene has a molecular weight of 244.27 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene is sourced from PubChem (CID 134867268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).