ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene

C13H22 — CID 145320369

IUPACethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
SMILESCC.CCC1=C(C)C=CCC=C1C
InChIInChI=1S/C11H16.C2H6/c1-4-11-9(2)7-5-6-8-10(11)3;1-2/h5,7-8H,4,6H2,1-3H3;1-2H3
InChIKeyNOQPHJXHULSWTH-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.65
Rot. Bonds1

About ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene

ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene (PubChem CID 145320369) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
PubChem CID145320369
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Nameethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
SMILESCC.CCC1=C(C)C=CCC=C1C
InChIInChI=1S/C11H16.C2H6/c1-4-11-9(2)7-5-6-8-10(11)3;1-2/h5,7-8H,4,6H2,1-3H3;1-2H3
InChIKeyNOQPHJXHULSWTH-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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N-methyl-2-(4-methyl-1,6-dihydrocyclohepta[b]pyrrol-3-yl)ethanamine
CID 167092317
cyclopenta-1,4-dien-1-yl(diethyl)phosphane
CID 137294143
5-methyl-8H-benzo[7]annulene
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bis(1,2-dimethylcyclopenta-1,3-diene);2,3-dimethylcyclopenta-1,3-diene;ethane;1,2-xylene
CID 158097418
2-ethylsulfanylcyclopenta-1,3-diene
CID 22555381
1-butyl-2-ethyl-3-methylcyclopenta-1,3-diene
CID 139667512
CID 160651771
CID 160651771
ethane;9-methyl-7H-cyclohepta[d]pyrimidine
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cyclohexa-2,5-dien-1-one;ethane
CID 90976592

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene (CID 145320369) is ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene is CC.CCC1=C(C)C=CCC=C1C.
What is the InChIKey of ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
The InChIKey is NOQPHJXHULSWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C2H6/c1-4-11-9(2)7-5-6-8-10(11)3;1-2/h5,7-8H,4,6H2,1-3H3;1-2H3.
What are the key properties of ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene has a molecular weight of 178.32 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-2,4-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 145320369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).