1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene

C19H31Br — CID 114753582

IUPAC1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene
SMILESCCCCCCC(Br)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C19H31Br/c1-6-7-8-9-10-19(20)17-12-11-16(14(2)3)13-18(17)15(4)5/h11-15,19H,6-10H2,1-5H3
InChIKeyLSVXUTBEYFQWTH-UHFFFAOYSA-N
MW339.36 g/mol
LogP7.34
Rot. Bonds8

About 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene

1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene (PubChem CID 114753582) has the molecular formula C19H31Br and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene
PubChem CID114753582
Molecular FormulaC19H31Br
Molecular Weight339.36 g/mol
Exact Mass338.16
IUPAC Name1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene
SMILESCCCCCCC(Br)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C19H31Br/c1-6-7-8-9-10-19(20)17-12-11-16(14(2)3)13-18(17)15(4)5/h11-15,19H,6-10H2,1-5H3
InChIKeyLSVXUTBEYFQWTH-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 57.34
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-[2,4-di(propan-2-yl)phenyl]heptan-1-ol
CID 114753381
1-[2,4-di(propan-2-yl)phenyl]hexan-1-amine
CID 43125390
1-[2,4-di(propan-2-yl)phenyl]hexan-1-ol
CID 63427128
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)hexan-1-amine
CID 171216454
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
1-(1-bromodecyl)-2,4-dichlorobenzene
CID 65427160
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
1-(1-chloro-2-propylpentyl)-2,4-di(propan-2-yl)benzene
CID 82990050
2-bromo-1-(1-bromononyl)-4-methoxybenzene
CID 65426591

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene?
The IUPAC name of 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene (CID 114753582) is 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene?
The canonical SMILES for 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene is CCCCCCC(Br)c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene?
The InChIKey is LSVXUTBEYFQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Br/c1-6-7-8-9-10-19(20)17-12-11-16(14(2)3)13-18(17)15(4)5/h11-15,19H,6-10H2,1-5H3.
What are the key properties of 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene?
1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene has a molecular weight of 339.36 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene is sourced from PubChem (CID 114753582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).