7-butan-2-yl-3-methylcyclohepta-1,3,5-triene

C12H18 — CID 123535959

IUPAC7-butan-2-yl-3-methylcyclohepta-1,3,5-triene
SMILESCCC(C)C1C=CC=C(C)C=C1
InChIInChI=1S/C12H18/c1-4-11(3)12-7-5-6-10(2)8-9-12/h5-9,11-12H,4H2,1-3H3
InChIKeySWHFSZWXRSSETG-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.72
Rot. Bonds2

About 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene

7-butan-2-yl-3-methylcyclohepta-1,3,5-triene (PubChem CID 123535959) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-butan-2-yl-3-methylcyclohepta-1,3,5-triene
PubChem CID123535959
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name7-butan-2-yl-3-methylcyclohepta-1,3,5-triene
SMILESCCC(C)C1C=CC=C(C)C=C1
InChIInChI=1S/C12H18/c1-4-11(3)12-7-5-6-10(2)8-9-12/h5-9,11-12H,4H2,1-3H3
InChIKeySWHFSZWXRSSETG-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-3-methylcyclohepta-1,3,5-triene
CID 126632943
3-methyl-7-pentylcyclohepta-1,3,5-triene
CID 142802346
N-(2,2-dimethylbutyl)-4-methylcyclohepta-2,4,6-trien-1-amine
CID 166913867
3-butan-2-yl-1-methylcyclopropene
CID 123179212
5-butan-2-yloxy-1-methylcyclohexa-1,3-diene
CID 89165771
5,11-di(butan-2-yl)-2,2,8,8-tetramethyl-2,8-disilatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 101094449
phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate
CID 11470875
4-methyl-N-(4-methylphenyl)cyclohepta-2,4,6-trien-1-amine
CID 142301656
5-(4-cyclopenta-2,4-dien-1-ylbutan-2-yl)cyclopenta-1,3-diene
CID 12685415
5-butan-2-yl-6-methyl-1-[1-(2-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene
CID 142515832
5-ethyl-1-propan-2-ylcyclopenta-1,3-diene
CID 169222891
1-butan-2-yl-5-(2-methylpropyl)cyclopenta-1,3-diene
CID 169222897

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene?
The IUPAC name of 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene (CID 123535959) is 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene is CCC(C)C1C=CC=C(C)C=C1.
What is the InChIKey of 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene?
The InChIKey is SWHFSZWXRSSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-4-11(3)12-7-5-6-10(2)8-9-12/h5-9,11-12H,4H2,1-3H3.
What are the key properties of 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene?
7-butan-2-yl-3-methylcyclohepta-1,3,5-triene has a molecular weight of 162.28 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).