2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone

C18H24O2 — CID 116750459

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)CC2Cc3ccccc32)CCCCCC1
InChIInChI=1S/C18H24O2/c1-20-18(10-6-2-3-7-11-18)17(19)13-15-12-14-8-4-5-9-16(14)15/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3
InChIKeySXJKFGFIYVEGMD-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.02
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone (PubChem CID 116750459) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone
PubChem CID116750459
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)CC2Cc3ccccc32)CCCCCC1
InChIInChI=1S/C18H24O2/c1-20-18(10-6-2-3-7-11-18)17(19)13-15-12-14-8-4-5-9-16(14)15/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3
InChIKeySXJKFGFIYVEGMD-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749839
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575442
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one
CID 103457883
2-(3,4-dihydro-2H-chromen-4-yl)-1-(1-ethoxycyclopentyl)ethanone
CID 116747763
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-propoxypropan-2-one
CID 66416837
1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
1-(1-methoxycyclooctyl)propan-1-one
CID 83225194

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone (CID 116750459) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone is COC1(C(=O)CC2Cc3ccccc32)CCCCCC1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone?
The InChIKey is SXJKFGFIYVEGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-20-18(10-6-2-3-7-11-18)17(19)13-15-12-14-8-4-5-9-16(14)15/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone has a molecular weight of 272.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone is sourced from PubChem (CID 116750459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).