ethane;ethene;3-methylcyclohepta-1,3,5-triene

C12H20 — CID 144635732

IUPACethane;ethene;3-methylcyclohepta-1,3,5-triene
SMILESC=C.CC.CC1=CC=CCC=C1
InChIInChI=1S/C8H10.C2H6.C2H4/c1-8-6-4-2-3-5-7-8;2*1-2/h2,4-7H,3H2,1H3;1-2H3;1-2H2
InChIKeyPQWKRSYJOLSDJZ-UHFFFAOYSA-N
MW164.29 g/mol
LogP4.28
Rot. Bonds

About ethane;ethene;3-methylcyclohepta-1,3,5-triene

ethane;ethene;3-methylcyclohepta-1,3,5-triene (PubChem CID 144635732) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is ethane;ethene;3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;ethene;3-methylcyclohepta-1,3,5-triene
PubChem CID144635732
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Nameethane;ethene;3-methylcyclohepta-1,3,5-triene
SMILESC=C.CC.CC1=CC=CCC=C1
InChIInChI=1S/C8H10.C2H6.C2H4/c1-8-6-4-2-3-5-7-8;2*1-2/h2,4-7H,3H2,1H3;1-2H3;1-2H2
InChIKeyPQWKRSYJOLSDJZ-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.28
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

(1Z,3Z,6Z,8Z)-1-ethyl-8-methylcyclodeca-1,3,6,8-tetraene
CID 144855425
3-methylcyclodeca-1,3,5,7-tetraene
CID 91613149
cyclohepta-1,3,6-trien-1-amine
CID 141371533
cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
ethane;3-ethoxycyclohepta-1,3,5-triene
CID 142833212
3-[methyl(phenyl)phosphoryl]cyclohepta-1,3,5-triene
CID 134407070
ethane;3-(3-methyl-5-phenylphenyl)cyclohepta-1,3,5-triene
CID 145328002
1-methylcycloocta-1,3,6-triene
CID 72521543
cyclopenta-1,3-diene;ethane;toluene
CID 90880714
ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295
9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane
CID 144721270
ethane;methane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;toluene
CID 159843213

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;3-methylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;ethene;3-methylcyclohepta-1,3,5-triene (CID 144635732) is ethane;ethene;3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;ethene;3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;ethene;3-methylcyclohepta-1,3,5-triene is C=C.CC.CC1=CC=CCC=C1.
What is the InChIKey of ethane;ethene;3-methylcyclohepta-1,3,5-triene?
The InChIKey is PQWKRSYJOLSDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C2H6.C2H4/c1-8-6-4-2-3-5-7-8;2*1-2/h2,4-7H,3H2,1H3;1-2H3;1-2H2.
What are the key properties of ethane;ethene;3-methylcyclohepta-1,3,5-triene?
ethane;ethene;3-methylcyclohepta-1,3,5-triene has a molecular weight of 164.29 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 144635732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).