(4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate

C14H14O3 — CID 11806460

IUPAC(4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate
SMILESCC(=O)OC12C(=O)CCCC1c1ccccc12
InChIInChI=1S/C14H14O3/c1-9(15)17-14-11-6-3-2-5-10(11)12(14)7-4-8-13(14)16/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyXQUOKJVYFBBWLC-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.30
Rot. Bonds1

About (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate

(4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate (PubChem CID 11806460) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate
PubChem CID11806460
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate
SMILESCC(=O)OC12C(=O)CCCC1c1ccccc12
InChIInChI=1S/C14H14O3/c1-9(15)17-14-11-6-3-2-5-10(11)12(14)7-4-8-13(14)16/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyXQUOKJVYFBBWLC-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate?
The IUPAC name of (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate (CID 11806460) is (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate.
What is the SMILES notation for (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate?
The canonical SMILES for (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate is CC(=O)OC12C(=O)CCCC1c1ccccc12.
What is the InChIKey of (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate?
The InChIKey is XQUOKJVYFBBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9(15)17-14-11-6-3-2-5-10(11)12(14)7-4-8-13(14)16/h2-3,5-6,12H,4,7-8H2,1H3.
What are the key properties of (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate?
(4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate has a molecular weight of 230.26 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3,8b-tetrahydrobiphenylen-4a-yl) acetate is sourced from PubChem (CID 11806460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).