1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane

C13H25BrO — CID 103037607

IUPAC1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane
SMILESCOC(C)(C)CCC1CCCCC(Br)C1
InChIInChI=1S/C13H25BrO/c1-13(2,15-3)9-8-11-6-4-5-7-12(14)10-11/h11-12H,4-10H2,1-3H3
InChIKeyFULVVQBWXUCLAQ-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.54
Rot. Bonds4

About 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane

1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane (PubChem CID 103037607) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane
PubChem CID103037607
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane
SMILESCOC(C)(C)CCC1CCCCC(Br)C1
InChIInChI=1S/C13H25BrO/c1-13(2,15-3)9-8-11-6-4-5-7-12(14)10-11/h11-12H,4-10H2,1-3H3
InChIKeyFULVVQBWXUCLAQ-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.54
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

3-(3-methoxy-3-methylbutyl)cyclohexan-1-amine
CID 103037519
1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane
CID 103413859
N-ethyl-3-(3-methoxy-3-methylbutyl)cyclopentan-1-amine
CID 103037532
1-bromo-3-(3-ethoxypropyl)cycloheptane
CID 65177683
1-bromo-3-hexylcycloheptane
CID 64508523
2-(3-methoxy-3-methylbutyl)cyclohexan-1-ol
CID 103036460
5-(3-methoxy-3-methylbutyl)-2-methylpiperidine
CID 106777707
2-(3-methoxy-3-methylbutyl)-N-methyl-4-propylcyclohexan-1-amine
CID 103034583
1-cyclohexyl-5-methoxy-5-methylhexan-2-amine
CID 103031159
N-(cyclohexylmethyl)-2-methoxy-2-methylpropan-1-amine
CID 115757000
tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
CID 104701959
4-ethyl-2-(3-methoxy-3-methylbutyl)piperidine
CID 103037375

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane?
The IUPAC name of 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane (CID 103037607) is 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane is COC(C)(C)CCC1CCCCC(Br)C1.
What is the InChIKey of 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane?
The InChIKey is FULVVQBWXUCLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-13(2,15-3)9-8-11-6-4-5-7-12(14)10-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane?
1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane has a molecular weight of 277.25 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane is sourced from PubChem (CID 103037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).