1-butyl-2,3-dimethylcycloheptane

C13H26 — CID 123688488

IUPAC1-butyl-2,3-dimethylcycloheptane
SMILESCCCCC1CCCCC(C)C1C
InChIInChI=1S/C13H26/c1-4-5-9-13-10-7-6-8-11(2)12(13)3/h11-13H,4-10H2,1-3H3
InChIKeyZFNQNQZPPHOXHX-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.64
Rot. Bonds3

About 1-butyl-2,3-dimethylcycloheptane

1-butyl-2,3-dimethylcycloheptane (PubChem CID 123688488) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylcycloheptane.

Molecular Properties

Compound Name1-butyl-2,3-dimethylcycloheptane
PubChem CID123688488
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name1-butyl-2,3-dimethylcycloheptane
SMILESCCCCC1CCCCC(C)C1C
InChIInChI=1S/C13H26/c1-4-5-9-13-10-7-6-8-11(2)12(13)3/h11-13H,4-10H2,1-3H3
InChIKeyZFNQNQZPPHOXHX-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1S)-1-butyl-2-methylcyclohexane
CID 145054487
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
1-butyl-2-methylcyclopentane;ethane
CID 143661628
1-decyl-2-methylcyclohexane
CID 123746851
trans-(1R,2R)-1-butyl-2-propylcyclopentane
CID 14574886
trans-(1R,2S)-1-butyl-2-methylcyclopropane
CID 102002542
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
cis-(1S,2S)-1-butyl-2-methylcyclopropane
CID 15579941
1-butyl-2-ethylcyclopentane
CID 522474
bicyclo[5.1.0]octane;1-butyl-2-methylcyclopropane;bis(octane)
CID 173410079
4-butyl-2,3-dimethylcyclohexan-1-ol
CID 58534220
1,2-diheptylcyclopentane
CID 102061720

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylcycloheptane?
The IUPAC name of 1-butyl-2,3-dimethylcycloheptane (CID 123688488) is 1-butyl-2,3-dimethylcycloheptane.
What is the SMILES notation for 1-butyl-2,3-dimethylcycloheptane?
The canonical SMILES for 1-butyl-2,3-dimethylcycloheptane is CCCCC1CCCCC(C)C1C.
What is the InChIKey of 1-butyl-2,3-dimethylcycloheptane?
The InChIKey is ZFNQNQZPPHOXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-4-5-9-13-10-7-6-8-11(2)12(13)3/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-butyl-2,3-dimethylcycloheptane?
1-butyl-2,3-dimethylcycloheptane has a molecular weight of 182.35 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylcycloheptane is sourced from PubChem (CID 123688488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).