chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane

C38H68ClO2P — CID 165390097

IUPACchloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane
SMILESCCCCCCCCCOC(CCCCC/C=C\CCCc1cc(PCl)c(C)c(C)c1C)OCCCCCCCCC
InChIInChI=1S/C38H68ClO2P/c1-6-8-10-12-18-22-26-30-40-38(41-31-27-23-19-13-11-9-7-2)29-25-21-17-15-14-16-20-24-28-36-32-37(42-39)35(5)33(3)34(36)4/h14,16,32,38,42H,6-13,15,17-31H2,1-5H3/b16-14-
InChIKeySTNNPQFUQYJWJV-PEZBUJJGSA-N
MW623.39 g/mol
LogP12.76
Rot. Bonds29

About chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane

chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane (PubChem CID 165390097) has the molecular formula C38H68ClO2P and a molecular weight of 623.39 g/mol. Its IUPAC name is chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane.

Molecular Properties

Compound Namechloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane
PubChem CID165390097
Molecular FormulaC38H68ClO2P
Molecular Weight623.39 g/mol
Exact Mass622.46
IUPAC Namechloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane
SMILESCCCCCCCCCOC(CCCCC/C=C\CCCc1cc(PCl)c(C)c(C)c1C)OCCCCCCCCC
InChIInChI=1S/C38H68ClO2P/c1-6-8-10-12-18-22-26-30-40-38(41-31-27-23-19-13-11-9-7-2)29-25-21-17-15-14-16-20-24-28-36-32-37(42-39)35(5)33(3)34(36)4/h14,16,32,38,42H,6-13,15,17-31H2,1-5H3/b16-14-
InChIKeySTNNPQFUQYJWJV-PEZBUJJGSA-N
XLogP12.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.39
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane with MolForge

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Related Compounds

[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane
CID 165390084
bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane
CID 165390069
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175110
chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165174846
chloro-[3-[(Z)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175092
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174955
[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165175074
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318

Frequently Asked Questions

What is the IUPAC name of chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
The IUPAC name of chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane (CID 165390097) is chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane.
What is the SMILES notation for chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
The canonical SMILES for chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane is CCCCCCCCCOC(CCCCC/C=C\CCCc1cc(PCl)c(C)c(C)c1C)OCCCCCCCCC.
What is the InChIKey of chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
The InChIKey is STNNPQFUQYJWJV-PEZBUJJGSA-N. The full InChI is InChI=1S/C38H68ClO2P/c1-6-8-10-12-18-22-26-30-40-38(41-31-27-23-19-13-11-9-7-2)29-25-21-17-15-14-16-20-24-28-36-32-37(42-39)35(5)33(3)34(36)4/h14,16,32,38,42H,6-13,15,17-31H2,1-5H3/b16-14-.
What are the key properties of chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane has a molecular weight of 623.39 g/mol, XLogP of 12.76, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane is sourced from PubChem (CID 165390097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).