(1-bromo-4-ethylhexan-2-yl)cyclopentane

C13H25Br — CID 112570638

IUPAC(1-bromo-4-ethylhexan-2-yl)cyclopentane
SMILESCCC(CC)CC(CBr)C1CCCC1
InChIInChI=1S/C13H25Br/c1-3-11(4-2)9-13(10-14)12-7-5-6-8-12/h11-13H,3-10H2,1-2H3
InChIKeyGHEFWTIMFBPNIS-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.01
Rot. Bonds6

About (1-bromo-4-ethylhexan-2-yl)cyclopentane

(1-bromo-4-ethylhexan-2-yl)cyclopentane (PubChem CID 112570638) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is (1-bromo-4-ethylhexan-2-yl)cyclopentane.

Molecular Properties

Compound Name(1-bromo-4-ethylhexan-2-yl)cyclopentane
PubChem CID112570638
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name(1-bromo-4-ethylhexan-2-yl)cyclopentane
SMILESCCC(CC)CC(CBr)C1CCCC1
InChIInChI=1S/C13H25Br/c1-3-11(4-2)9-13(10-14)12-7-5-6-8-12/h11-13H,3-10H2,1-2H3
InChIKeyGHEFWTIMFBPNIS-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.01
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

2-cyclopentyl-4-ethyl-N-(2-methylpropyl)hexan-1-amine
CID 112570163
1-cyclohexyl-3-ethylpentan-1-amine
CID 82920637
1-bromodecan-2-ylcyclopentane
CID 112570528
[(3S)-5-methylhexan-3-yl]cyclopentane
CID 152864730
1-cyclopropylbutan-2-ylcyclopentane
CID 142060963
(2S)-2-cyclooctylbutan-1-ol
CID 122210665
1-bromopent-4-en-2-ylcyclopentane
CID 131225659
(2R)-4-ethyl-2-piperidin-4-ylhexan-1-amine
CID 95241788
1-bromopropylcyclopentane
CID 79303747
butan-2-ylcyclopentane;ethane
CID 143236269
4-cyclohexylhexan-2-ol
CID 11830109
3-cyclopentylpentanenitrile;ethane
CID 155599188

Frequently Asked Questions

What is the IUPAC name of (1-bromo-4-ethylhexan-2-yl)cyclopentane?
The IUPAC name of (1-bromo-4-ethylhexan-2-yl)cyclopentane (CID 112570638) is (1-bromo-4-ethylhexan-2-yl)cyclopentane.
What is the SMILES notation for (1-bromo-4-ethylhexan-2-yl)cyclopentane?
The canonical SMILES for (1-bromo-4-ethylhexan-2-yl)cyclopentane is CCC(CC)CC(CBr)C1CCCC1.
What is the InChIKey of (1-bromo-4-ethylhexan-2-yl)cyclopentane?
The InChIKey is GHEFWTIMFBPNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Br/c1-3-11(4-2)9-13(10-14)12-7-5-6-8-12/h11-13H,3-10H2,1-2H3.
What are the key properties of (1-bromo-4-ethylhexan-2-yl)cyclopentane?
(1-bromo-4-ethylhexan-2-yl)cyclopentane has a molecular weight of 261.25 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-4-ethylhexan-2-yl)cyclopentane is sourced from PubChem (CID 112570638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).