[(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid

C21H33BrO7P2 — CID 72721097

IUPAC[(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid
SMILESCC(C)=CCC[C@H](C)CCOC(C/C=C(\C)c1cccc(Br)c1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H33BrO7P2/c1-16(2)7-5-8-17(3)12-14-29-21(30(23,24)25,31(26,27)28)13-11-18(4)19-9-6-10-20(22)15-19/h6-7,9-11,15,17H,5,8,12-14H2,1-4H3,(H2,23,24,25)(H2,26,27,28)/b18-11+/t17-/m0/s1
InChIKeyZRBXHNQPUASDER-SZLZGVTBSA-N
MW539.34 g/mol
LogP6.04
Rot. Bonds12

About [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid

[(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid (PubChem CID 72721097) has the molecular formula C21H33BrO7P2 and a molecular weight of 539.34 g/mol. Its IUPAC name is [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid
PubChem CID72721097
Molecular FormulaC21H33BrO7P2
Molecular Weight539.34 g/mol
Exact Mass538.09
IUPAC Name[(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid
SMILESCC(C)=CCC[C@H](C)CCOC(C/C=C(\C)c1cccc(Br)c1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H33BrO7P2/c1-16(2)7-5-8-17(3)12-14-29-21(30(23,24)25,31(26,27)28)13-11-18(4)19-9-6-10-20(22)15-19/h6-7,9-11,15,17H,5,8,12-14H2,1-4H3,(H2,23,24,25)(H2,26,27,28)/b18-11+/t17-/m0/s1
InChIKeyZRBXHNQPUASDER-SZLZGVTBSA-N
XLogP6.04
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.34
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(4-methoxybut-2-en-2-yl)benzene
CID 67539212
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
CID 135376040
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
CID 91455714
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
2-[7-(3,7-dimethyloct-6-enoxy)-3,7-dimethyloctoxy]-2-phenylethanol
CID 167376522
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
[(5R)-2,5,9-trimethyl-3-oxodec-8-en-2-yl]phosphonic acid
CID 18605959
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
[2-[(3S)-3,7-dimethyloct-6-enoxy]sulfonyl-5-hydroxyphenyl]-trimethylazanium
CID 174665221
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid?
The IUPAC name of [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid (CID 72721097) is [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid is CC(C)=CCC[C@H](C)CCOC(C/C=C(\C)c1cccc(Br)c1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid?
The InChIKey is ZRBXHNQPUASDER-SZLZGVTBSA-N. The full InChI is InChI=1S/C21H33BrO7P2/c1-16(2)7-5-8-17(3)12-14-29-21(30(23,24)25,31(26,27)28)13-11-18(4)19-9-6-10-20(22)15-19/h6-7,9-11,15,17H,5,8,12-14H2,1-4H3,(H2,23,24,25)(H2,26,27,28)/b18-11+/t17-/m0/s1.
What are the key properties of [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid?
[(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid has a molecular weight of 539.34 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(3-bromophenyl)-1-[(3S)-3,7-dimethyloct-6-enoxy]-1-phosphonopent-3-enyl]phosphonic acid is sourced from PubChem (CID 72721097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).