1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C14H26 — CID 123302694

IUPAC1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC(C)C1CC(C)C2C(C)CCC12
InChIInChI=1S/C14H26/c1-5-9(2)13-8-11(4)14-10(3)6-7-12(13)14/h9-14H,5-8H2,1-4H3
InChIKeyYHXRKHPZMVFMTB-UHFFFAOYSA-N
MW194.36 g/mol
LogP4.35
Rot. Bonds2

About 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 123302694) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID123302694
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC(C)C1CC(C)C2C(C)CCC12
InChIInChI=1S/C14H26/c1-5-9(2)13-8-11(4)14-10(3)6-7-12(13)14/h9-14H,5-8H2,1-4H3
InChIKeyYHXRKHPZMVFMTB-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-butan-2-yl-1,6-dimethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-7,9-diol
CID 134345909
2-butan-2-yl-4,5-dimethylcyclohexan-1-ol
CID 58534205
2-butan-2-yl-1,3-dimethylcyclopentane
CID 90760041
3-butan-2-yl-2,6-dimethylcyclohexan-1-ol
CID 58534554
1-butan-2-yl-2,3-dimethylcyclopentane;ethane;ethene
CID 144517503
2-butan-2-ylcyclobutane-1-carboxylic acid
CID 81008114
1-butan-2-yl-2,4-ditert-butyl-5-methylcyclohexane
CID 144658339
1-butan-2-yl-2-ethylcyclobutane
CID 91142944
(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane
CID 58965476
(2R)-2-butan-2-ylcyclopropane-1-thiol
CID 89002970
2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 173263952
trans-(1S,4R)-2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 142957322

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 123302694) is 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCC(C)C1CC(C)C2C(C)CCC12.
What is the InChIKey of 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is YHXRKHPZMVFMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26/c1-5-9(2)13-8-11(4)14-10(3)6-7-12(13)14/h9-14H,5-8H2,1-4H3.
What are the key properties of 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 194.36 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 123302694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).