1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone

C10H12O — CID 142851451

IUPAC1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(C)CC=C1
InChIInChI=1S/C10H12O/c1-8-4-3-5-10(7-6-8)9(2)11/h3,5-7H,4H2,1-2H3
InChIKeyMHWCNSLMTJUGDB-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.41
Rot. Bonds1

About 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone

1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone (PubChem CID 142851451) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
PubChem CID142851451
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
SMILESCC(=O)C1=CC=C(C)CC=C1
InChIInChI=1S/C10H12O/c1-8-4-3-5-10(7-6-8)9(2)11/h3,5-7H,4H2,1-2H3
InChIKeyMHWCNSLMTJUGDB-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanol
CID 153384449
ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene
CID 153392432
1-(3-methylidenecyclohexa-1,5-dien-1-yl)ethanone
CID 91334375
(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
CID 142137417
ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
CID 142137416
4-bromo-1-methylcyclohepta-1,3,5-triene;ethane
CID 145346166
4-methoxy-1-methylcyclohepta-1,3,5-triene
CID 91084913
1-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 123336258
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone?
The IUPAC name of 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone (CID 142851451) is 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone?
The canonical SMILES for 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone is CC(=O)C1=CC=C(C)CC=C1.
What is the InChIKey of 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone?
The InChIKey is MHWCNSLMTJUGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-8-4-3-5-10(7-6-8)9(2)11/h3,5-7H,4H2,1-2H3.
What are the key properties of 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone?
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone has a molecular weight of 148.20 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone is sourced from PubChem (CID 142851451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).