1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one

C14H18O2 — CID 103446722

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H18O2/c1-3-14(2,16)13(15)9-11-8-10-6-4-5-7-12(10)11/h4-7,11,16H,3,8-9H2,1-2H3
InChIKeySMPBSAVPLNNWCI-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.45
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one (PubChem CID 103446722) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
PubChem CID103446722
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
SMILESCCC(C)(O)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H18O2/c1-3-14(2,16)13(15)9-11-8-10-6-4-5-7-12(10)11/h4-7,11,16H,3,8-9H2,1-2H3
InChIKeySMPBSAVPLNNWCI-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 79052298
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one
CID 79065647
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611187
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxypropan-2-one
CID 66416837
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
CID 116707484
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one (CID 103446722) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one is CCC(C)(O)C(=O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one?
The InChIKey is SMPBSAVPLNNWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-14(2,16)13(15)9-11-8-10-6-4-5-7-12(10)11/h4-7,11,16H,3,8-9H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 103446722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).