6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one

C14H18O2 — CID 146292469

IUPAC6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one
SMILESCOC1=CC2=C(CC=C1)CCC(=O)C2(C)C
InChIInChI=1S/C14H18O2/c1-14(2)12-9-11(16-3)6-4-5-10(12)7-8-13(14)15/h4,6,9H,5,7-8H2,1-3H3
InChIKeyJWVHBUIARRXZSI-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.16
Rot. Bonds1

About 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one

6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one (PubChem CID 146292469) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one.

Molecular Properties

Compound Name6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one
PubChem CID146292469
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one
SMILESCOC1=CC2=C(CC=C1)CCC(=O)C2(C)C
InChIInChI=1S/C14H18O2/c1-14(2)12-9-11(16-3)6-4-5-10(12)7-8-13(14)15/h4,6,9H,5,7-8H2,1-3H3
InChIKeyJWVHBUIARRXZSI-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one?
The IUPAC name of 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one (CID 146292469) is 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one.
What is the SMILES notation for 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one?
The canonical SMILES for 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one is COC1=CC2=C(CC=C1)CCC(=O)C2(C)C.
What is the InChIKey of 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one?
The InChIKey is JWVHBUIARRXZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)12-9-11(16-3)6-4-5-10(12)7-8-13(14)15/h4,6,9H,5,7-8H2,1-3H3.
What are the key properties of 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one?
6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4,4-dimethyl-2,9-dihydro-1H-benzo[7]annulen-3-one is sourced from PubChem (CID 146292469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).