4-bromo-1,2-bis(hept-1-en-2-yl)benzene

C20H29Br — CID 174705030

IUPAC4-bromo-1,2-bis(hept-1-en-2-yl)benzene
SMILESC=C(CCCCC)c1ccc(Br)cc1C(=C)CCCCC
InChIInChI=1S/C20H29Br/c1-5-7-9-11-16(3)19-14-13-18(21)15-20(19)17(4)12-10-8-6-2/h13-15H,3-12H2,1-2H3
InChIKeySPKMTEDBVZGMQY-UHFFFAOYSA-N
MW349.36 g/mol
LogP7.64
Rot. Bonds10

About 4-bromo-1,2-bis(hept-1-en-2-yl)benzene

4-bromo-1,2-bis(hept-1-en-2-yl)benzene (PubChem CID 174705030) has the molecular formula C20H29Br and a molecular weight of 349.36 g/mol. Its IUPAC name is 4-bromo-1,2-bis(hept-1-en-2-yl)benzene.

Molecular Properties

Compound Name4-bromo-1,2-bis(hept-1-en-2-yl)benzene
PubChem CID174705030
Molecular FormulaC20H29Br
Molecular Weight349.36 g/mol
Exact Mass348.15
IUPAC Name4-bromo-1,2-bis(hept-1-en-2-yl)benzene
SMILESC=C(CCCCC)c1ccc(Br)cc1C(=C)CCCCC
InChIInChI=1S/C20H29Br/c1-5-7-9-11-16(3)19-14-13-18(21)15-20(19)17(4)12-10-8-6-2/h13-15H,3-12H2,1-2H3
InChIKeySPKMTEDBVZGMQY-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.36
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
CID 69436336
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
3-ethyl-4-octadec-1-en-2-ylaniline
CID 89127120
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
2,4-dimethoxy-1-oct-1-en-2-ylbenzene
CID 101483089
N-(2,4-dibromophenyl)hexanamide
CID 4251482
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
1-hex-1-en-2-yl-2,4,5-trimethylbenzene
CID 142349579
1-[5-(3,4-dimethylphenyl)pent-1-en-2-yl]-4-hept-1-en-2-yl-2-methylbenzene
CID 91498311
1-dec-1-en-2-yl-4-methylbenzene
CID 3805374
2,4-dibromo-N-heptan-2-ylbenzamide
CID 114019926

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-bis(hept-1-en-2-yl)benzene?
The IUPAC name of 4-bromo-1,2-bis(hept-1-en-2-yl)benzene (CID 174705030) is 4-bromo-1,2-bis(hept-1-en-2-yl)benzene.
What is the SMILES notation for 4-bromo-1,2-bis(hept-1-en-2-yl)benzene?
The canonical SMILES for 4-bromo-1,2-bis(hept-1-en-2-yl)benzene is C=C(CCCCC)c1ccc(Br)cc1C(=C)CCCCC.
What is the InChIKey of 4-bromo-1,2-bis(hept-1-en-2-yl)benzene?
The InChIKey is SPKMTEDBVZGMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Br/c1-5-7-9-11-16(3)19-14-13-18(21)15-20(19)17(4)12-10-8-6-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 4-bromo-1,2-bis(hept-1-en-2-yl)benzene?
4-bromo-1,2-bis(hept-1-en-2-yl)benzene has a molecular weight of 349.36 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-bis(hept-1-en-2-yl)benzene is sourced from PubChem (CID 174705030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).