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

C16H24O2 — CID 116752273

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol
SMILESCCOC(C)(CC)C(O)CC1Cc2ccccc21
InChIInChI=1S/C16H24O2/c1-4-16(3,18-5-2)15(17)11-13-10-12-8-6-7-9-14(12)13/h6-9,13,15,17H,4-5,10-11H2,1-3H3
InChIKeyHFYYFBSRKLVTBI-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.28
Rot. Bonds6

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol (PubChem CID 116752273) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol
PubChem CID116752273
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol
SMILESCCOC(C)(CC)C(O)CC1Cc2ccccc21
InChIInChI=1S/C16H24O2/c1-4-16(3,18-5-2)15(17)11-13-10-12-8-6-7-9-14(12)13/h6-9,13,15,17H,4-5,10-11H2,1-3H3
InChIKeyHFYYFBSRKLVTBI-UHFFFAOYSA-N
XLogP3.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.28
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-ethylpentan-2-ol
CID 115816723
3-ethoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-ol
CID 116713603
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713215
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197333
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4-methylpentan-2-ol
CID 116712060
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methoxy-4-methylpentan-2-amine
CID 103028488
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N,3-diethyl-3-methoxypentan-2-amine
CID 116761230
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-amine
CID 116758470
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
CID 116659873
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 79059857
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol (CID 116752273) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol is CCOC(C)(CC)C(O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol?
The InChIKey is HFYYFBSRKLVTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-16(3,18-5-2)15(17)11-13-10-12-8-6-7-9-14(12)13/h6-9,13,15,17H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxy-3-methylpentan-2-ol has a molecular weight of 248.37 g/mol, XLogP of 3.28, 6 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-ethoxy-3-methylpentan-2-ol is sourced from PubChem (CID 116752273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).