1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone

C17H18O2 — CID 101350787

IUPAC1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone
SMILESCC(=O)C1=CC=CC2CC1C=C1CCC1=C2C(C)=O
InChIInChI=1S/C17H18O2/c1-10(18)15-5-3-4-13-9-14(15)8-12-6-7-16(12)17(13)11(2)19/h3-5,8,13-14H,6-7,9H2,1-2H3
InChIKeyGMUZIHJBDKLDOU-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.31
Rot. Bonds2

About 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone

1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone (PubChem CID 101350787) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone
PubChem CID101350787
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone
SMILESCC(=O)C1=CC=CC2CC1C=C1CCC1=C2C(C)=O
InChIInChI=1S/C17H18O2/c1-10(18)15-5-3-4-13-9-14(15)8-12-6-7-16(12)17(13)11(2)19/h3-5,8,13-14H,6-7,9H2,1-2H3
InChIKeyGMUZIHJBDKLDOU-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 13152392
1-(5-methylcyclohepta-1,3-dien-1-yl)ethanone
CID 91374956
1-(3-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)ethanone
CID 15674616
1-[2-(hydroxymethyl)-3a,7a-dihydro-1H-indol-7-yl]ethanone
CID 112712561
(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 98045467
ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
CID 100946823
1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone
CID 93498716
1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane
CID 144788850
7-methyl-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
CID 171502429
5-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
CID 123761342
1-(3-methylcyclohexen-1-yl)ethanone
CID 12567210
(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione
CID 131020230

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone?
The IUPAC name of 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone (CID 101350787) is 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone.
What is the SMILES notation for 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone?
The canonical SMILES for 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone is CC(=O)C1=CC=CC2CC1C=C1CCC1=C2C(C)=O.
What is the InChIKey of 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone?
The InChIKey is GMUZIHJBDKLDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-10(18)15-5-3-4-13-9-14(15)8-12-6-7-16(12)17(13)11(2)19/h3-5,8,13-14H,6-7,9H2,1-2H3.
What are the key properties of 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone?
1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone has a molecular weight of 254.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-9-tricyclo[6.4.1.03,6]trideca-2,6,9,11-tetraenyl)ethanone is sourced from PubChem (CID 101350787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).