cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane

C19H28O — CID 144610959

IUPACcyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane
SMILESCC.CC.CC1C=CC(C(=O)C2=CC=CCC=C2)=CC1
InChIInChI=1S/C15H16O.2C2H6/c1-12-8-10-14(11-9-12)15(16)13-6-4-2-3-5-7-13;2*1-2/h2,4-8,10-12H,3,9H2,1H3;2*1-2H3
InChIKeyZRSYNLRDOLTBJY-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.57
Rot. Bonds2

About cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane

cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane (PubChem CID 144610959) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane
PubChem CID144610959
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Namecyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane
SMILESCC.CC.CC1C=CC(C(=O)C2=CC=CCC=C2)=CC1
InChIInChI=1S/C15H16O.2C2H6/c1-12-8-10-14(11-9-12)15(16)13-6-4-2-3-5-7-13;2*1-2/h2,4-8,10-12H,3,9H2,1H3;2*1-2H3
InChIKeyZRSYNLRDOLTBJY-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane
CID 143936239
cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
CID 142073743
3-but-2-en-2-yl-8-methylcycloocta-1,3,5-triene
CID 123382258
4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
CID 143766006
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
CID 155599989
5-methyl-2-pent-2-en-3-ylcyclohexa-1,3-diene
CID 123584531
N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen
CID 163402310
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane?
The IUPAC name of cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane (CID 144610959) is cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane?
The canonical SMILES for cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane is CC.CC.CC1C=CC(C(=O)C2=CC=CCC=C2)=CC1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane?
The InChIKey is ZRSYNLRDOLTBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.2C2H6/c1-12-8-10-14(11-9-12)15(16)13-6-4-2-3-5-7-13;2*1-2/h2,4-8,10-12H,3,9H2,1H3;2*1-2H3.
What are the key properties of cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane?
cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane has a molecular weight of 272.43 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)methanone;ethane is sourced from PubChem (CID 144610959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).