5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one

C18H22O — CID 122610239

IUPAC5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one
SMILESCc1cccc(C2C3C(=O)C4(C)CCC32C4(C)C)c1
InChIInChI=1S/C18H22O/c1-11-6-5-7-12(10-11)13-14-15(19)17(4)8-9-18(13,14)16(17,2)3/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeyFWRPWYZGNLRYRO-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.10
Rot. Bonds1

About 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one

5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one (PubChem CID 122610239) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one.

Molecular Properties

Compound Name5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one
PubChem CID122610239
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one
SMILESCc1cccc(C2C3C(=O)C4(C)CCC32C4(C)C)c1
InChIInChI=1S/C18H22O/c1-11-6-5-7-12(10-11)13-14-15(19)17(4)8-9-18(13,14)16(17,2)3/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeyFWRPWYZGNLRYRO-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-amino-3,3-dimethyl-5-(3-methylphenyl)pyrrolidin-2-one
CID 138553748
3,3-dimethyl-2-(3-methylphenyl)oxetane
CID 143264180
2,2-diethyl-3-(3-methylphenyl)cyclobutan-1-one
CID 81416308
[2,2-dimethyl-3-(3-methylphenyl)cyclopropyl]methanol
CID 130488853
(3aR,6R,6aR)-2,2-dimethyl-6-(3-methylphenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 167461286
trans-(1R,2S)-1-amino-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 95002552
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
2-methyl-3-(3-methylphenyl)oxirane
CID 72951776
4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one
CID 56930229
1-methyl-2-(3-methylphenyl)cyclopropane-1-carbonitrile
CID 116842076
(4R)-5,5-dimethyl-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188502
(2S,5R)-5-hydroxy-1,5-dimethyl-2-(3-methylphenyl)piperidin-4-one
CID 3050446

Frequently Asked Questions

What is the IUPAC name of 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one?
The IUPAC name of 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one (CID 122610239) is 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one.
What is the SMILES notation for 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one?
The canonical SMILES for 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one is Cc1cccc(C2C3C(=O)C4(C)CCC32C4(C)C)c1.
What is the InChIKey of 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one?
The InChIKey is FWRPWYZGNLRYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-11-6-5-7-12(10-11)13-14-15(19)17(4)8-9-18(13,14)16(17,2)3/h5-7,10,13-14H,8-9H2,1-4H3.
What are the key properties of 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one?
5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one has a molecular weight of 254.37 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,8-trimethyl-2-(3-methylphenyl)tricyclo[3.2.1.01,3]octan-4-one is sourced from PubChem (CID 122610239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).