1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene

C18H29O3P — CID 11771682

IUPAC1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene
SMILESCCCCC/C=C(/c1ccc(C)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H29O3P/c1-5-8-9-10-11-18(17-14-12-16(4)13-15-17)22(19,20-6-2)21-7-3/h11-15H,5-10H2,1-4H3/b18-11-
InChIKeyHWJAIRNIXWHUIL-WQRHYEAKSA-N
MW324.40 g/mol
LogP6.18
Rot. Bonds10

About 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene

1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene (PubChem CID 11771682) has the molecular formula C18H29O3P and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene
PubChem CID11771682
Molecular FormulaC18H29O3P
Molecular Weight324.40 g/mol
Exact Mass324.19
IUPAC Name1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene
SMILESCCCCC/C=C(/c1ccc(C)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H29O3P/c1-5-8-9-10-11-18(17-14-12-16(4)13-15-17)22(19,20-6-2)21-7-3/h11-15H,5-10H2,1-4H3/b18-11-
InChIKeyHWJAIRNIXWHUIL-WQRHYEAKSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methoxybenzene
CID 15525921
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 135005313
(Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate
CID 174479178
[(E)-oct-1-enyl] 4-methylbenzoate
CID 101221123
hexane;methyl 4-methylbenzoate
CID 143689226
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
ethene;hexanal;1,4-xylene
CID 145294494
methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate
CID 177490302
formaldehyde;hexane;1,4-xylene
CID 143308406
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(1-diethoxyphosphorylethenylsulfonyl)-4-methylbenzene
CID 23421835

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene?
The IUPAC name of 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene (CID 11771682) is 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene?
The canonical SMILES for 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene is CCCCC/C=C(/c1ccc(C)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene?
The InChIKey is HWJAIRNIXWHUIL-WQRHYEAKSA-N. The full InChI is InChI=1S/C18H29O3P/c1-5-8-9-10-11-18(17-14-12-16(4)13-15-17)22(19,20-6-2)21-7-3/h11-15H,5-10H2,1-4H3/b18-11-.
What are the key properties of 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene?
1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene has a molecular weight of 324.40 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-diethoxyphosphorylhept-1-enyl]-4-methylbenzene is sourced from PubChem (CID 11771682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).