2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol

C16H22O2 — CID 80684236

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol
SMILESCC1(C(O)CC2Cc3ccccc32)CCCCO1
InChIInChI=1S/C16H22O2/c1-16(8-4-5-9-18-16)15(17)11-13-10-12-6-2-3-7-14(12)13/h2-3,6-7,13,15,17H,4-5,8-11H2,1H3
InChIKeyMHQFEOXUBOMMRZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.04
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol (PubChem CID 80684236) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol
PubChem CID80684236
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol
SMILESCC1(C(O)CC2Cc3ccccc32)CCCCO1
InChIInChI=1S/C16H22O2/c1-16(8-4-5-9-18-16)15(17)11-13-10-12-6-2-3-7-14(12)13/h2-3,6-7,13,15,17H,4-5,8-11H2,1H3
InChIKeyMHQFEOXUBOMMRZ-UHFFFAOYSA-N
XLogP3.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol (CID 80684236) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol is CC1(C(O)CC2Cc3ccccc32)CCCCO1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol?
The InChIKey is MHQFEOXUBOMMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(8-4-5-9-18-16)15(17)11-13-10-12-6-2-3-7-14(12)13/h2-3,6-7,13,15,17H,4-5,8-11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methyloxan-2-yl)ethanol has a molecular weight of 246.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 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-(2-methyloxan-2-yl)ethanol is sourced from PubChem (CID 80684236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).