7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione

C16H18O3 — CID 10015379

IUPAC7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
SMILESCOc1cc(C(C)C)c2c(c1C)C(=O)C(=O)C(C)=C2
InChIInChI=1S/C16H18O3/c1-8(2)11-7-13(19-5)10(4)14-12(11)6-9(3)15(17)16(14)18/h6-8H,1-5H3
InChIKeyOXLUVZLYDTVKFU-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.30
Rot. Bonds2

About 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione

7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione (PubChem CID 10015379) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione.

Molecular Properties

Compound Name7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
PubChem CID10015379
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
SMILESCOc1cc(C(C)C)c2c(c1C)C(=O)C(=O)C(C)=C2
InChIInChI=1S/C16H18O3/c1-8(2)11-7-13(19-5)10(4)14-12(11)6-9(3)15(17)16(14)18/h6-8H,1-5H3
InChIKeyOXLUVZLYDTVKFU-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The IUPAC name of 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione (CID 10015379) is 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione.
What is the SMILES notation for 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The canonical SMILES for 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione is COc1cc(C(C)C)c2c(c1C)C(=O)C(=O)C(C)=C2.
What is the InChIKey of 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The InChIKey is OXLUVZLYDTVKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-8(2)11-7-13(19-5)10(4)14-12(11)6-9(3)15(17)16(14)18/h6-8H,1-5H3.
What are the key properties of 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione has a molecular weight of 258.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione is sourced from PubChem (CID 10015379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).