1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one

C17H24O — CID 64986591

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1Cc2ccccc21
InChIInChI=1S/C17H24O/c1-3-5-8-13(4-2)11-17(18)16-12-14-9-6-7-10-15(14)16/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyLCNYEJUTYBCAOY-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.50
Rot. Bonds7

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one (PubChem CID 64986591) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one
PubChem CID64986591
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1Cc2ccccc21
InChIInChI=1S/C17H24O/c1-3-5-8-13(4-2)11-17(18)16-12-14-9-6-7-10-15(14)16/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyLCNYEJUTYBCAOY-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-aminohexan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 80696358
3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573420
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
CID 114473574
2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875
2-(2-ethylhexoxy)-2,3-dihydro-1H-inden-1-amine
CID 43127698
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)undecan-1-ol
CID 64986848
S-butyl 2,3-dihydro-1H-indene-1-carbothioate
CID 168875653
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-2-ethylhexanamide
CID 114302098

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one (CID 64986591) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one?
The InChIKey is LCNYEJUTYBCAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-3-5-8-13(4-2)11-17(18)16-12-14-9-6-7-10-15(14)16/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one has a molecular weight of 244.38 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one is sourced from PubChem (CID 64986591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).