bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane

C22H40BrO2P — CID 156693221

IUPACbromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane
SMILESCCOC(CCCCCCCCc1ccccc1P(C)(C)(C)Br)OCC
InChIInChI=1S/C22H40BrO2P/c1-6-24-22(25-7-2)19-13-11-9-8-10-12-16-20-17-14-15-18-21(20)26(3,4,5)23/h14-15,17-18,22H,6-13,16,19H2,1-5H3
InChIKeyBKIFYSGYMFIWDQ-UHFFFAOYSA-N
MW447.44 g/mol
LogP6.74
Rot. Bonds14

About bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane

bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane (PubChem CID 156693221) has the molecular formula C22H40BrO2P and a molecular weight of 447.44 g/mol. Its IUPAC name is bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane
PubChem CID156693221
Molecular FormulaC22H40BrO2P
Molecular Weight447.44 g/mol
Exact Mass446.19
IUPAC Namebromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane
SMILESCCOC(CCCCCCCCc1ccccc1P(C)(C)(C)Br)OCC
InChIInChI=1S/C22H40BrO2P/c1-6-24-22(25-7-2)19-13-11-9-8-10-12-16-20-17-14-15-18-21(20)26(3,4,5)23/h14-15,17-18,22H,6-13,16,19H2,1-5H3
InChIKeyBKIFYSGYMFIWDQ-UHFFFAOYSA-N
XLogP6.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 56.74
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

13,13-diethoxytridecyl(triphenyl)phosphanium
CID 156628251
5,5-diethoxypentyl(triphenyl)phosphanium
CID 156628237
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CID 154435636
16-bromo-1,1-diethoxyhexadecane
CID 88601641
3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
CID 154435642
2,2-diethoxyethyl [2-(6-methylheptyl)phenoxy] sulfate
CID 159649106
6,6-diethoxy-1-phenylhexan-1-one
CID 141451964
1-dodecyl-2-hexylbenzene
CID 19371073
4-bromo-1,1-diethoxybutane
CID 568500
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane?
The IUPAC name of bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane (CID 156693221) is bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane.
What is the SMILES notation for bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane?
The canonical SMILES for bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane is CCOC(CCCCCCCCc1ccccc1P(C)(C)(C)Br)OCC.
What is the InChIKey of bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane?
The InChIKey is BKIFYSGYMFIWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BrO2P/c1-6-24-22(25-7-2)19-13-11-9-8-10-12-16-20-17-14-15-18-21(20)26(3,4,5)23/h14-15,17-18,22H,6-13,16,19H2,1-5H3.
What are the key properties of bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane?
bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane has a molecular weight of 447.44 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[2-(9,9-diethoxynonyl)phenyl]-trimethyl-λ5-phosphane is sourced from PubChem (CID 156693221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).