(8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one

C13H16O — CID 102182546

IUPAC(8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC(C)(C)/C=C1\C2C=CC(=O)C1C=C2
InChIInChI=1S/C13H16O/c1-13(2,3)8-11-9-4-6-10(11)12(14)7-5-9/h4-10H,1-3H3/b11-8+
InChIKeyDWAIYKGANTXAQU-DHZHZOJOSA-N
MW188.27 g/mol
LogP2.90
Rot. Bonds

About (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one

(8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 102182546) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID102182546
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC(C)(C)/C=C1\C2C=CC(=O)C1C=C2
InChIInChI=1S/C13H16O/c1-13(2,3)8-11-9-4-6-10(11)12(14)7-5-9/h4-10H,1-3H3/b11-8+
InChIKeyDWAIYKGANTXAQU-DHZHZOJOSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(2,2-dimethylpropylidene)-2-hydroxy-3,4-dimethylcyclopent-2-en-1-one
CID 101262476
(3Z)-3-(2,2-dimethylpropylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59915106
4-tert-butyl-5-prop-2-enylcyclopent-2-en-1-one
CID 130030323
(4S,5R)-4,5-dimethylcyclopent-2-en-1-one
CID 12892584
(4S)-4,5-dimethylcyclopent-2-en-1-one
CID 59939751
(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
CID 13037815
2,4-bis(2,2-dimethylpropylidene)cyclobutan-1-one
CID 164791099
6-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 141269706
4-chloro-8aH-naphthalen-1-one
CID 91543564
(2R,6S)-2,6-dimethyl-2H-pyran-5-one
CID 10749188
(2Z,6Z)-2,6-bis(2,2-dimethylpropylidene)cyclohexan-1-one
CID 122452595
(1S,8S)-12-tert-butyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
CID 71481548

Frequently Asked Questions

What is the IUPAC name of (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one (CID 102182546) is (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one is CC(C)(C)/C=C1\C2C=CC(=O)C1C=C2.
What is the InChIKey of (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is DWAIYKGANTXAQU-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16O/c1-13(2,3)8-11-9-4-6-10(11)12(14)7-5-9/h4-10H,1-3H3/b11-8+.
What are the key properties of (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one?
(8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 188.27 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-(2,2-dimethylpropylidene)bicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 102182546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).