6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one

C15H24O3 — CID 142398027

IUPAC6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
SMILESCCOC1(OC)CCC2=C(C)C(=O)CCC2(C)C1
InChIInChI=1S/C15H24O3/c1-5-18-15(17-4)9-6-12-11(2)13(16)7-8-14(12,3)10-15/h5-10H2,1-4H3
InChIKeySENUICNLASMMKD-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.24
Rot. Bonds3

About 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one

6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one (PubChem CID 142398027) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
PubChem CID142398027
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
SMILESCCOC1(OC)CCC2=C(C)C(=O)CCC2(C)C1
InChIInChI=1S/C15H24O3/c1-5-18-15(17-4)9-6-12-11(2)13(16)7-8-14(12,3)10-15/h5-10H2,1-4H3
InChIKeySENUICNLASMMKD-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one (CID 142398027) is 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one is CCOC1(OC)CCC2=C(C)C(=O)CCC2(C)C1.
What is the InChIKey of 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
The InChIKey is SENUICNLASMMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-18-15(17-4)9-6-12-11(2)13(16)7-8-14(12,3)10-15/h5-10H2,1-4H3.
What are the key properties of 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one?
6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-methoxy-1,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 142398027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).