2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene

C14H20 — CID 91368819

IUPAC2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene
SMILESCC=C(C)C1=C(C)C(CC)C=CC=C1
InChIInChI=1S/C14H20/c1-5-11(3)14-10-8-7-9-13(6-2)12(14)4/h5,7-10,13H,6H2,1-4H3
InChIKeyCVWHVXPEMZXZAC-UHFFFAOYSA-N
MW188.31 g/mol
LogP4.42
Rot. Bonds2

About 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene

2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene (PubChem CID 91368819) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene
PubChem CID91368819
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene
SMILESCC=C(C)C1=C(C)C(CC)C=CC=C1
InChIInChI=1S/C14H20/c1-5-11(3)14-10-8-7-9-13(6-2)12(14)4/h5,7-10,13H,6H2,1-4H3
InChIKeyCVWHVXPEMZXZAC-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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(1Z,3Z,5Z,6Z,7Z)-5-ethylidene-6-(2-methylpropylidene)-8-phenyl-7-propylidenecycloocta-1,3-diene
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Frequently Asked Questions

What is the IUPAC name of 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene (CID 91368819) is 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene is CC=C(C)C1=C(C)C(CC)C=CC=C1.
What is the InChIKey of 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene?
The InChIKey is CVWHVXPEMZXZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20/c1-5-11(3)14-10-8-7-9-13(6-2)12(14)4/h5,7-10,13H,6H2,1-4H3.
What are the key properties of 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene?
2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene has a molecular weight of 188.31 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-en-2-yl-7-ethyl-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 91368819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).