5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one

C14H16O3 — CID 129213364

IUPAC5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one
SMILESC=C1C(=O)c2cc(OC)c(OC)cc2C1(C)C
InChIInChI=1S/C14H16O3/c1-8-13(15)9-6-11(16-4)12(17-5)7-10(9)14(8,2)3/h6-7H,1H2,2-5H3
InChIKeyGUBKOEQOKYVRQH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.73
Rot. Bonds2

About 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one

5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one (PubChem CID 129213364) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one
PubChem CID129213364
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one
SMILESC=C1C(=O)c2cc(OC)c(OC)cc2C1(C)C
InChIInChI=1S/C14H16O3/c1-8-13(15)9-6-11(16-4)12(17-5)7-10(9)14(8,2)3/h6-7H,1H2,2-5H3
InChIKeyGUBKOEQOKYVRQH-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one?
The IUPAC name of 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one (CID 129213364) is 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one?
The canonical SMILES for 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one is C=C1C(=O)c2cc(OC)c(OC)cc2C1(C)C.
What is the InChIKey of 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one?
The InChIKey is GUBKOEQOKYVRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-13(15)9-6-11(16-4)12(17-5)7-10(9)14(8,2)3/h6-7H,1H2,2-5H3.
What are the key properties of 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one?
5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one is sourced from PubChem (CID 129213364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).