1-butyl-4-methylcyclooctane

C13H26 — CID 123623113

IUPAC1-butyl-4-methylcyclooctane
SMILESCCCCC1CCCCC(C)CC1
InChIInChI=1S/C13H26/c1-3-4-8-13-9-6-5-7-12(2)10-11-13/h12-13H,3-11H2,1-2H3
InChIKeyMEPJJBPNIASGSN-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.78
Rot. Bonds3

About 1-butyl-4-methylcyclooctane

1-butyl-4-methylcyclooctane (PubChem CID 123623113) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 1-butyl-4-methylcyclooctane.

Molecular Properties

Compound Name1-butyl-4-methylcyclooctane
PubChem CID123623113
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name1-butyl-4-methylcyclooctane
SMILESCCCCC1CCCCC(C)CC1
InChIInChI=1S/C13H26/c1-3-4-8-13-9-6-5-7-12(2)10-11-13/h12-13H,3-11H2,1-2H3
InChIKeyMEPJJBPNIASGSN-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-pentylcycloheptane
CID 123318058
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
1-butyl-4-propylcyclononane
CID 123467552
1-methyl-5-propylcyclononane
CID 54361658
1-methyl-4-propylcycloheptane
CID 90967653
butylcyclopentane;1-butyl-3-methylcyclopentane;carbanide;dichlorozirconium(2+)
CID 162291172
butylcyclohexane;N-methylmethanamine
CID 174941558
CID 171376493
CID 171376493
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-(3-butylheptyl)-6-methylcyclodecane
CID 135036007
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329
butane;bis(hexane);bis(methylcyclopentane)
CID 162195101

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylcyclooctane?
The IUPAC name of 1-butyl-4-methylcyclooctane (CID 123623113) is 1-butyl-4-methylcyclooctane.
What is the SMILES notation for 1-butyl-4-methylcyclooctane?
The canonical SMILES for 1-butyl-4-methylcyclooctane is CCCCC1CCCCC(C)CC1.
What is the InChIKey of 1-butyl-4-methylcyclooctane?
The InChIKey is MEPJJBPNIASGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-3-4-8-13-9-6-5-7-12(2)10-11-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-butyl-4-methylcyclooctane?
1-butyl-4-methylcyclooctane has a molecular weight of 182.35 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylcyclooctane is sourced from PubChem (CID 123623113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).