3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one

C12H16O2 — CID 67685784

IUPAC3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one
SMILESCOC1CCC2=CC=CC(=O)CC2C1
InChIInChI=1S/C12H16O2/c1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h2-4,10,12H,5-8H2,1H3
InChIKeyKBAXJQMLHPMWHP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds1

About 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one

3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one (PubChem CID 67685784) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one
PubChem CID67685784
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one
SMILESCOC1CCC2=CC=CC(=O)CC2C1
InChIInChI=1S/C12H16O2/c1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h2-4,10,12H,5-8H2,1H3
InChIKeyKBAXJQMLHPMWHP-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one?
The IUPAC name of 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one (CID 67685784) is 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one?
The canonical SMILES for 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one is COC1CCC2=CC=CC(=O)CC2C1.
What is the InChIKey of 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one?
The InChIKey is KBAXJQMLHPMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-14-12-6-5-9-3-2-4-11(13)7-10(9)8-12/h2-4,10,12H,5-8H2,1H3.
What are the key properties of 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one?
3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one has a molecular weight of 192.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,2,3,4,4a,5-hexahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 67685784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).