butan-2-ylcyclooctatetraene

C12H16 — CID 102596704

IUPACbutan-2-ylcyclooctatetraene
SMILESCCC(C)C1=C/C=C\C=C/C=C\1
InChIInChI=1S/C12H16/c1-3-11(2)12-9-7-5-4-6-8-10-12/h4-11H,3H2,1-2H3/b5-4-,6-4-,7-5-,8-6-,9-7-,10-8-,12-9+,12-10+
InChIKeyOOVOIGGSCJNIHF-LDTRLWGLSA-N
MW160.26 g/mol
LogP3.64
Rot. Bonds2

About butan-2-ylcyclooctatetraene

butan-2-ylcyclooctatetraene (PubChem CID 102596704) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is butan-2-ylcyclooctatetraene.

Molecular Properties

Compound Namebutan-2-ylcyclooctatetraene
PubChem CID102596704
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Namebutan-2-ylcyclooctatetraene
SMILESCCC(C)C1=C/C=C\C=C/C=C\1
InChIInChI=1S/C12H16/c1-3-11(2)12-9-7-5-4-6-8-10-12/h4-11H,3H2,1-2H3/b5-4-,6-4-,7-5-,8-6-,9-7-,10-8-,12-9+,12-10+
InChIKeyOOVOIGGSCJNIHF-LDTRLWGLSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-butan-2-ylcyclohepta-3,5-diene-1,2-dione
CID 74763913
1,2,3,4,5,6-hexa(butan-2-yl)benzene
CID 21482675
bicyclo[7.7.0]hexadeca-1,3,5,7,9,11,13,15-octaene
CID 54413648
1-butan-2-yl-2-methylcyclopropene
CID 91117860
CID 11529542
CID 11529542
CID 166033837
CID 166033837
6-[(2S)-butan-2-yl]-1,2-dihydropyridine
CID 167215809
N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine
CID 154694138
2,5-di(butan-2-yl)thiophene
CID 89217006
(6R)-1-butan-2-yl-6-methylcyclohexa-1,3-diene
CID 142008819
1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-1-ol
CID 123414082
4-butan-2-ylnaphthalen-1-amine
CID 142179577

Frequently Asked Questions

What is the IUPAC name of butan-2-ylcyclooctatetraene?
The IUPAC name of butan-2-ylcyclooctatetraene (CID 102596704) is butan-2-ylcyclooctatetraene.
What is the SMILES notation for butan-2-ylcyclooctatetraene?
The canonical SMILES for butan-2-ylcyclooctatetraene is CCC(C)C1=C/C=C\C=C/C=C\1.
What is the InChIKey of butan-2-ylcyclooctatetraene?
The InChIKey is OOVOIGGSCJNIHF-LDTRLWGLSA-N. The full InChI is InChI=1S/C12H16/c1-3-11(2)12-9-7-5-4-6-8-10-12/h4-11H,3H2,1-2H3/b5-4-,6-4-,7-5-,8-6-,9-7-,10-8-,12-9+,12-10+.
What are the key properties of butan-2-ylcyclooctatetraene?
butan-2-ylcyclooctatetraene has a molecular weight of 160.26 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylcyclooctatetraene is sourced from PubChem (CID 102596704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).