1-(1-bromoheptyl)-4-butylbenzene

C17H27Br — CID 114753581

IUPAC1-(1-bromoheptyl)-4-butylbenzene
SMILESCCCCCCC(Br)c1ccc(CCCC)cc1
InChIInChI=1S/C17H27Br/c1-3-5-7-8-10-17(18)16-13-11-15(12-14-16)9-6-4-2/h11-14,17H,3-10H2,1-2H3
InChIKeyUFALJIPCXGYKQW-UHFFFAOYSA-N
MW311.31 g/mol
LogP6.44
Rot. Bonds9

About 1-(1-bromoheptyl)-4-butylbenzene

1-(1-bromoheptyl)-4-butylbenzene (PubChem CID 114753581) has the molecular formula C17H27Br and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-(1-bromoheptyl)-4-butylbenzene.

Molecular Properties

Compound Name1-(1-bromoheptyl)-4-butylbenzene
PubChem CID114753581
Molecular FormulaC17H27Br
Molecular Weight311.31 g/mol
Exact Mass310.13
IUPAC Name1-(1-bromoheptyl)-4-butylbenzene
SMILESCCCCCCC(Br)c1ccc(CCCC)cc1
InChIInChI=1S/C17H27Br/c1-3-5-7-8-10-17(18)16-13-11-15(12-14-16)9-6-4-2/h11-14,17H,3-10H2,1-2H3
InChIKeyUFALJIPCXGYKQW-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.31
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-(1-bromobutyl)-4-hexylbenzene
CID 139813954
1-(1-bromodecyl)-4-(2-methoxyethyl)benzene
CID 65428907
1-(1-bromohexyl)-4-ethylbenzene
CID 63440069
1-(1-bromo-4-methylpentyl)-4-butylbenzene
CID 55199914
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
1-(1-bromohexyl)-4-fluorobenzene
CID 63439344
1-butyl-4-nonylbenzene
CID 59545302
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
bis(4-butylphenyl)methylphosphane
CID 90110025

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoheptyl)-4-butylbenzene?
The IUPAC name of 1-(1-bromoheptyl)-4-butylbenzene (CID 114753581) is 1-(1-bromoheptyl)-4-butylbenzene.
What is the SMILES notation for 1-(1-bromoheptyl)-4-butylbenzene?
The canonical SMILES for 1-(1-bromoheptyl)-4-butylbenzene is CCCCCCC(Br)c1ccc(CCCC)cc1.
What is the InChIKey of 1-(1-bromoheptyl)-4-butylbenzene?
The InChIKey is UFALJIPCXGYKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br/c1-3-5-7-8-10-17(18)16-13-11-15(12-14-16)9-6-4-2/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 1-(1-bromoheptyl)-4-butylbenzene?
1-(1-bromoheptyl)-4-butylbenzene has a molecular weight of 311.31 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoheptyl)-4-butylbenzene is sourced from PubChem (CID 114753581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).