bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane

C26H44BrO2P — CID 165390069

IUPACbromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane
SMILESCCCOC(CCCCC/C=C\CCCc1cc(PBr)c(C)c(C)c1C)OCCC
InChIInChI=1S/C26H44BrO2P/c1-6-18-28-26(29-19-7-2)17-15-13-11-9-8-10-12-14-16-24-20-25(30-27)23(5)21(3)22(24)4/h8,10,20,26,30H,6-7,9,11-19H2,1-5H3/b10-8-
InChIKeyFASPXXACBVUAES-NTMALXAHSA-N
MW499.51 g/mol
LogP8.23
Rot. Bonds17

About bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane

bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane (PubChem CID 165390069) has the molecular formula C26H44BrO2P and a molecular weight of 499.51 g/mol. Its IUPAC name is bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane.

Molecular Properties

Compound Namebromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane
PubChem CID165390069
Molecular FormulaC26H44BrO2P
Molecular Weight499.51 g/mol
Exact Mass498.23
IUPAC Namebromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane
SMILESCCCOC(CCCCC/C=C\CCCc1cc(PBr)c(C)c(C)c1C)OCCC
InChIInChI=1S/C26H44BrO2P/c1-6-18-28-26(29-19-7-2)17-15-13-11-9-8-10-12-14-16-24-20-25(30-27)23(5)21(3)22(24)4/h8,10,20,26,30H,6-7,9,11-19H2,1-5H3/b10-8-
InChIKeyFASPXXACBVUAES-NTMALXAHSA-N
XLogP8.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 58.23
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'}

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Related Compounds

[5-[(E)-11,11-didecoxyundec-4-enyl]-2,3,4-trimethylphenyl]-iodophosphane
CID 165390084
chloro-[5-[(Z)-11,11-di(nonoxy)undec-4-enyl]-2,3,4-trimethylphenyl]phosphane
CID 165390097
bromo-[3-[(E)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165174902
[3-[(Z)-11,11-dipropoxyundec-4-enyl]-2-methylphenyl]-iodo-bis(2-methylphenyl)phosphanium
CID 165174908
(E)-18,18-dipropoxyoctadec-3-en-1-ol
CID 163205632
1,9,9-tripropoxynon-2-ene
CID 54274162
[(Z)-11,11-dipropoxyundec-4-enyl]-triphenylphosphanium chloride
CID 175312685
(5Z,7E)-16,16-dipropoxyhexadeca-5,7-diene
CID 146189754
bromo-[3-[(Z)-11,11-diheptoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175110
chloro-[3-[(E)-11,11-dibutoxyundec-4-enyl]-2-methylphenyl]-bis(2-methylphenyl)phosphanium
CID 165175097
[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

Frequently Asked Questions

What is the IUPAC name of bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
The IUPAC name of bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane (CID 165390069) is bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane.
What is the SMILES notation for bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
The canonical SMILES for bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane is CCCOC(CCCCC/C=C\CCCc1cc(PBr)c(C)c(C)c1C)OCCC.
What is the InChIKey of bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
The InChIKey is FASPXXACBVUAES-NTMALXAHSA-N. The full InChI is InChI=1S/C26H44BrO2P/c1-6-18-28-26(29-19-7-2)17-15-13-11-9-8-10-12-14-16-24-20-25(30-27)23(5)21(3)22(24)4/h8,10,20,26,30H,6-7,9,11-19H2,1-5H3/b10-8-.
What are the key properties of bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane?
bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane has a molecular weight of 499.51 g/mol, XLogP of 8.23, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[5-[(Z)-11,11-dipropoxyundec-4-enyl]-2,3,4-trimethylphenyl]phosphane is sourced from PubChem (CID 165390069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).