1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene

C16H25BrO — CID 63834726

IUPAC1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene
SMILESCOc1ccc(CC(Br)CC(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25BrO/c1-12(16(2,3)4)10-14(17)11-13-6-8-15(18-5)9-7-13/h6-9,12,14H,10-11H2,1-5H3
InChIKeyTXVUEWGRNFIDPW-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.07
Rot. Bonds5

About 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene

1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene (PubChem CID 63834726) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene
PubChem CID63834726
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene
SMILESCOc1ccc(CC(Br)CC(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25BrO/c1-12(16(2,3)4)10-14(17)11-13-6-8-15(18-5)9-7-13/h6-9,12,14H,10-11H2,1-5H3
InChIKeyTXVUEWGRNFIDPW-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene
CID 63834724
4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
CID 63834565
1-(2-bromo-3,3-dimethylpentyl)-4-methoxybenzene
CID 63543807
1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene
CID 63542238
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
1-(4-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832253
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate
CID 132573295
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene
CID 55261294
1-(4-methoxyphenyl)-N,4-dimethylpentan-2-amine
CID 61065170

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene?
The IUPAC name of 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene (CID 63834726) is 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene is COc1ccc(CC(Br)CC(C)C(C)(C)C)cc1.
What is the InChIKey of 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene?
The InChIKey is TXVUEWGRNFIDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-12(16(2,3)4)10-14(17)11-13-6-8-15(18-5)9-7-13/h6-9,12,14H,10-11H2,1-5H3.
What are the key properties of 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene?
1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene has a molecular weight of 313.28 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene is sourced from PubChem (CID 63834726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).