3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

C14H18O2 — CID 13096425

IUPAC3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCOc1ccc2c(c1)C(=O)CC(C)(C)CC2
InChIInChI=1S/C14H18O2/c1-14(2)7-6-10-4-5-11(16-3)8-12(10)13(15)9-14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCYQUDEALOZSHEE-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.24
Rot. Bonds1

About 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (PubChem CID 13096425) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
PubChem CID13096425
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCOc1ccc2c(c1)C(=O)CC(C)(C)CC2
InChIInChI=1S/C14H18O2/c1-14(2)7-6-10-4-5-11(16-3)8-12(10)13(15)9-14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCYQUDEALOZSHEE-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
2,3,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 115483109
6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one
CID 82888811
3,3-diethyl-6-methoxy-2H-inden-1-one
CID 19036614
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
6-(2-fluoro-5-methoxyphenyl)-2,3-dihydroinden-1-one
CID 169409888
5-(6-methoxy-2,3-dihydroinden-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 44550512
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
4,4-diethyl-7-methoxy-2,3-dihydronaphthalen-1-one
CID 18180234
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
2-iodo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11266614
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The IUPAC name of 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (CID 13096425) is 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.
What is the SMILES notation for 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The canonical SMILES for 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is COc1ccc2c(c1)C(=O)CC(C)(C)CC2.
What is the InChIKey of 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The InChIKey is CYQUDEALOZSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)7-6-10-4-5-11(16-3)8-12(10)13(15)9-14/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one has a molecular weight of 218.30 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is sourced from PubChem (CID 13096425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).