5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

C17H25Br — CID 55223661

IUPAC5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCCCCc1ccc2c(c1)C(Br)CC(C)(C)CC2
InChIInChI=1S/C17H25Br/c1-4-5-6-13-7-8-14-9-10-17(2,3)12-16(18)15(14)11-13/h7-8,11,16H,4-6,9-10,12H2,1-3H3
InChIKeyQMTPTLFSWIBNCT-UHFFFAOYSA-N
MW309.29 g/mol
LogP5.83
Rot. Bonds3

About 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (PubChem CID 55223661) has the molecular formula C17H25Br and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

Compound Name5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
PubChem CID55223661
Molecular FormulaC17H25Br
Molecular Weight309.29 g/mol
Exact Mass308.11
IUPAC Name5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCCCCc1ccc2c(c1)C(Br)CC(C)(C)CC2
InChIInChI=1S/C17H25Br/c1-4-5-6-13-7-8-14-9-10-17(2,3)12-16(18)15(14)11-13/h7-8,11,16H,4-6,9-10,12H2,1-3H3
InChIKeyQMTPTLFSWIBNCT-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.29
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 115483281
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CID 79014495
7-butyl-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63514769
(1S,8R)-4-butyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 10726726
6-butyl-N,2,2-trimethyl-3,4-dihydrochromen-4-amine
CID 115492942
5-bromo-3-ethyl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63514254
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530
6-dodecyl-2,2,4-trimethyl-3,4-dihydrothiochromene
CID 20778572
2-butyl-6-propylnaphthalene;propane
CID 123540121
1-[2-[(1R)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]-3-propylurea
CID 67628500
3-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62736189
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The IUPAC name of 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (CID 55223661) is 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.
What is the SMILES notation for 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The canonical SMILES for 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is CCCCc1ccc2c(c1)C(Br)CC(C)(C)CC2.
What is the InChIKey of 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The InChIKey is QMTPTLFSWIBNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br/c1-4-5-6-13-7-8-14-9-10-17(2,3)12-16(18)15(14)11-13/h7-8,11,16H,4-6,9-10,12H2,1-3H3.
What are the key properties of 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 309.29 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butyl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 55223661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).