1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene

C16H28ClO3P — CID 12672252

IUPAC1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene
SMILESCCCCOP(=O)(/C=C(\Cl)C1=CCCCC1)OCCCC
InChIInChI=1S/C16H28ClO3P/c1-3-5-12-19-21(18,20-13-6-4-2)14-16(17)15-10-8-7-9-11-15/h10,14H,3-9,11-13H2,1-2H3/b16-14-
InChIKeyCFXIFFMJFIWEAV-PEZBUJJGSA-N
MW334.82 g/mol
LogP6.39
Rot. Bonds10

About 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene

1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene (PubChem CID 12672252) has the molecular formula C16H28ClO3P and a molecular weight of 334.82 g/mol. Its IUPAC name is 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene.

Molecular Properties

Compound Name1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene
PubChem CID12672252
Molecular FormulaC16H28ClO3P
Molecular Weight334.82 g/mol
Exact Mass334.15
IUPAC Name1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene
SMILESCCCCOP(=O)(/C=C(\Cl)C1=CCCCC1)OCCCC
InChIInChI=1S/C16H28ClO3P/c1-3-5-12-19-21(18,20-13-6-4-2)14-16(17)15-10-8-7-9-11-15/h10,14H,3-9,11-13H2,1-2H3/b16-14-
InChIKeyCFXIFFMJFIWEAV-PEZBUJJGSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.82
LogP ≤ 56.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene?
The IUPAC name of 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene (CID 12672252) is 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene.
What is the SMILES notation for 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene?
The canonical SMILES for 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene is CCCCOP(=O)(/C=C(\Cl)C1=CCCCC1)OCCCC.
What is the InChIKey of 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene?
The InChIKey is CFXIFFMJFIWEAV-PEZBUJJGSA-N. The full InChI is InChI=1S/C16H28ClO3P/c1-3-5-12-19-21(18,20-13-6-4-2)14-16(17)15-10-8-7-9-11-15/h10,14H,3-9,11-13H2,1-2H3/b16-14-.
What are the key properties of 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene?
1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene has a molecular weight of 334.82 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-chloro-2-dibutoxyphosphorylethenyl]cyclohexene is sourced from PubChem (CID 12672252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).