3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene

C13H16 — CID 156829668

IUPAC3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene
SMILESC=CC1=C(/C=C\C)C=CCC=C1C
InChIInChI=1S/C13H16/c1-4-8-12-10-7-6-9-11(3)13(12)5-2/h4-5,7-10H,2,6H2,1,3H3/b8-4-
InChIKeyHDSXRMDOHFTMHT-YWEYNIOJSA-N
MW172.27 g/mol
LogP3.95
Rot. Bonds2

About 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene

3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene (PubChem CID 156829668) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene
PubChem CID156829668
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene
SMILESC=CC1=C(/C=C\C)C=CCC=C1C
InChIInChI=1S/C13H16/c1-4-8-12-10-7-6-9-11(3)13(12)5-2/h4-5,7-10H,2,6H2,1,3H3/b8-4-
InChIKeyHDSXRMDOHFTMHT-YWEYNIOJSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-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

5-methyl-4-prop-1-enyl-7H-benzo[7]annulene
CID 91189228
3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]-4,5-dihydro-1H-indene
CID 142148041
2-ethenyl-3-[(Z)-prop-1-enyl]-1H-pyrrol-1-ium
CID 143136443
3,4-dichloro-2-methylcyclohepta-1,3,5-triene
CID 142429780
ethane;1,2,4-tris(ethenyl)-3-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 142480313
ethane;2-prop-2-enylcyclopenta-1,3-diene
CID 142584278
3-ethenyl-4-methylidene-2-[(Z)-prop-1-enyl]thiopyran
CID 143340610
ethane;1-ethenyl-2-[(Z)-prop-1-enyl]cyclopenta-1,3-diene;2-ethylcyclopentan-1-ol
CID 144517174
(1Z,3E,5E,8Z,10E)-6-ethenyl-2,8,10-trimethyl-5-[(Z)-prop-1-enyl]bicyclo[9.5.0]hexadeca-1,3,5,8,10,13,15-heptaene
CID 143620439
3-ethenyl-4-methyl-2-[(Z)-prop-1-enyl]-7H-cyclohepta[b][1,4]oxazine
CID 145345693
ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
CID 145320369
(8Z,10Z)-8,9-bis(ethenyl)-11-methyl-10-[(Z)-prop-1-enyl]tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 159429111

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene?
The IUPAC name of 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene (CID 156829668) is 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene is C=CC1=C(/C=C\C)C=CCC=C1C.
What is the InChIKey of 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene?
The InChIKey is HDSXRMDOHFTMHT-YWEYNIOJSA-N. The full InChI is InChI=1S/C13H16/c1-4-8-12-10-7-6-9-11(3)13(12)5-2/h4-5,7-10H,2,6H2,1,3H3/b8-4-.
What are the key properties of 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene?
3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene has a molecular weight of 172.27 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 156829668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).