[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane

C40H72IO2P — CID 165390084

IUPAC[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane
SMILESCCCCCCCCCCOC(CCCCC/C=C/CCCc1cc(PI)c(C)c(C)c1C)OCCCCCCCCCC
InChIInChI=1S/C40H72IO2P/c1-6-8-10-12-14-20-24-28-32-42-40(43-33-29-25-21-15-13-11-9-7-2)31-27-23-19-17-16-18-22-26-30-38-34-39(44-41)37(5)35(3)36(38)4/h16,18,34,40,44H,6-15,17,19-33H2,1-5H3/b18-16+
InChIKeyKKNBTUPFSGTHOR-FBMGVBCBSA-N
MW742.89 g/mol
LogP13.74
Rot. Bonds31

About [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane

[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane (PubChem CID 165390084) has the molecular formula C40H72IO2P and a molecular weight of 742.89 g/mol. Its IUPAC name is [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane.

Molecular Properties

Compound Name[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane
PubChem CID165390084
Molecular FormulaC40H72IO2P
Molecular Weight742.89 g/mol
Exact Mass742.43
IUPAC Name[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane
SMILESCCCCCCCCCCOC(CCCCC/C=C/CCCc1cc(PI)c(C)c(C)c1C)OCCCCCCCCCC
InChIInChI=1S/C40H72IO2P/c1-6-8-10-12-14-20-24-28-32-42-40(43-33-29-25-21-15-13-11-9-7-2)31-27-23-19-17-16-18-22-26-30-38-34-39(44-41)37(5)35(3)36(38)4/h16,18,34,40,44H,6-15,17,19-33H2,1-5H3/b18-16+
InChIKeyKKNBTUPFSGTHOR-FBMGVBCBSA-N
XLogP13.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.89
LogP ≤ 513.74
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane
CID 165390097
bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane
CID 165390069
[3-[(E)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165175074
[3-[(Z)-11,11-dihexoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174955
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
chloro-[3-[(E)-11,11-didecoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165174846
bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175110
chloro-[3-[(Z)-11,11-dioctoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175092
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane?
The IUPAC name of [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane (CID 165390084) is [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane.
What is the SMILES notation for [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane?
The canonical SMILES for [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane is CCCCCCCCCCOC(CCCCC/C=C/CCCc1cc(PI)c(C)c(C)c1C)OCCCCCCCCCC.
What is the InChIKey of [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane?
The InChIKey is KKNBTUPFSGTHOR-FBMGVBCBSA-N. The full InChI is InChI=1S/C40H72IO2P/c1-6-8-10-12-14-20-24-28-32-42-40(43-33-29-25-21-15-13-11-9-7-2)31-27-23-19-17-16-18-22-26-30-38-34-39(44-41)37(5)35(3)36(38)4/h16,18,34,40,44H,6-15,17,19-33H2,1-5H3/b18-16+.
What are the key properties of [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane?
[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane has a molecular weight of 742.89 g/mol, XLogP of 13.74, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane is sourced from PubChem (CID 165390084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).