[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene

C18H27O3P — CID 134934285

IUPAC[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
SMILESCCCCC(/C=C/c1ccccc1)=C\P(=O)(OCC)OCC
InChIInChI=1S/C18H27O3P/c1-4-7-11-18(15-14-17-12-9-8-10-13-17)16-22(19,20-5-2)21-6-3/h8-10,12-16H,4-7,11H2,1-3H3/b15-14+,18-16+
InChIKeyUIUZEUXVUNVQEY-IFABNPKTSA-N
MW322.38 g/mol
LogP6.04
Rot. Bonds10

About [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene

[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene (PubChem CID 134934285) has the molecular formula C18H27O3P and a molecular weight of 322.38 g/mol. Its IUPAC name is [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene.

Molecular Properties

Compound Name[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
PubChem CID134934285
Molecular FormulaC18H27O3P
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
SMILESCCCCC(/C=C/c1ccccc1)=C\P(=O)(OCC)OCC
InChIInChI=1S/C18H27O3P/c1-4-7-11-18(15-14-17-12-9-8-10-13-17)16-22(19,20-5-2)21-6-3/h8-10,12-16H,4-7,11H2,1-3H3/b15-14+,18-16+
InChIKeyUIUZEUXVUNVQEY-IFABNPKTSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 56.04
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

(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one
CID 11810245
N-[(2E)-2-(diethoxyphosphorylmethylidene)-1-phenylhexyl]benzamide
CID 11350883
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene
CID 11809512
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one
CID 12064155
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
CID 11120882
(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one
CID 10937121
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617

Frequently Asked Questions

What is the IUPAC name of [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene?
The IUPAC name of [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene (CID 134934285) is [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene.
What is the SMILES notation for [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene?
The canonical SMILES for [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene is CCCCC(/C=C/c1ccccc1)=C\P(=O)(OCC)OCC.
What is the InChIKey of [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene?
The InChIKey is UIUZEUXVUNVQEY-IFABNPKTSA-N. The full InChI is InChI=1S/C18H27O3P/c1-4-7-11-18(15-14-17-12-9-8-10-13-17)16-22(19,20-5-2)21-6-3/h8-10,12-16H,4-7,11H2,1-3H3/b15-14+,18-16+.
What are the key properties of [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene?
[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene has a molecular weight of 322.38 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene is sourced from PubChem (CID 134934285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).