7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one

C12H16O2 — CID 67861046

IUPAC7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one
SMILESCOC1CCC2=C(CC1)C(=O)CC=C2
InChIInChI=1S/C12H16O2/c1-14-10-6-5-9-3-2-4-12(13)11(9)8-7-10/h2-3,10H,4-8H2,1H3
InChIKeyWFHGKAHWBNSMOI-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.40
Rot. Bonds1

About 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one

7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one (PubChem CID 67861046) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one.

Molecular Properties

Compound Name7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one
PubChem CID67861046
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one
SMILESCOC1CCC2=C(CC1)C(=O)CC=C2
InChIInChI=1S/C12H16O2/c1-14-10-6-5-9-3-2-4-12(13)11(9)8-7-10/h2-3,10H,4-8H2,1H3
InChIKeyWFHGKAHWBNSMOI-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one?
The IUPAC name of 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one (CID 67861046) is 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one.
What is the SMILES notation for 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one?
The canonical SMILES for 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one is COC1CCC2=C(CC1)C(=O)CC=C2.
What is the InChIKey of 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one?
The InChIKey is WFHGKAHWBNSMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-14-10-6-5-9-3-2-4-12(13)11(9)8-7-10/h2-3,10H,4-8H2,1H3.
What are the key properties of 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one?
7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one has a molecular weight of 192.26 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,5,6,7,8,9-hexahydrobenzo[7]annulen-4-one is sourced from PubChem (CID 67861046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).