4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene

C13H22 — CID 163982192

IUPAC4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene
SMILESCCCCC1CC(C)=C2CCCC21
InChIInChI=1S/C13H22/c1-3-4-6-11-9-10(2)12-7-5-8-13(11)12/h11,13H,3-9H2,1-2H3
InChIKeySZJNZMPNKFQFOT-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.31
Rot. Bonds3

About 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene

4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene (PubChem CID 163982192) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene.

Molecular Properties

Compound Name4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene
PubChem CID163982192
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene
SMILESCCCCC1CC(C)=C2CCCC21
InChIInChI=1S/C13H22/c1-3-4-6-11-9-10(2)12-7-5-8-13(11)12/h11,13H,3-9H2,1-2H3
InChIKeySZJNZMPNKFQFOT-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one
CID 142960803
trans-(1R,2R)-1-butyl-2-propylcyclopentane
CID 14574886
trans-(1R,2R)-2-butylcyclopentane-1-carbaldehyde
CID 131854449
(2-butylcyclopentyl)benzene
CID 20616758
1-butyl-2-ethylcyclopentane
CID 522474
(1S)-1-butyl-2-methylcyclohexane
CID 145054487
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
2-butyl-N-methylcyclohexan-1-amine;propan-1-ol
CID 71071796
trans-(2S,3R)-3-butyl-2-methylcyclopentan-1-one
CID 124509063
1-butyl-2-methylcyclopentane;ethane
CID 143661628
1,2-diheptylcyclopentane
CID 102061720
1-octyl-2-pentylcyclopentane
CID 170668279

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene?
The IUPAC name of 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene (CID 163982192) is 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene.
What is the SMILES notation for 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene?
The canonical SMILES for 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene is CCCCC1CC(C)=C2CCCC21.
What is the InChIKey of 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene?
The InChIKey is SZJNZMPNKFQFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-4-6-11-9-10(2)12-7-5-8-13(11)12/h11,13H,3-9H2,1-2H3.
What are the key properties of 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene?
4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene has a molecular weight of 178.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-methyl-1,2,3,3a,4,5-hexahydropentalene is sourced from PubChem (CID 163982192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).