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

C15H16O2 — CID 21742

IUPAC3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
SMILESCC1=Cc2c(C(C)C)ccc(C)c2C(=O)C1=O
InChIInChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3
InChIKeyGREWJSSEUGRGIT-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.29
Rot. Bonds1

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

3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione (PubChem CID 21742) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
PubChem CID21742
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
SMILESCC1=Cc2c(C(C)C)ccc(C)c2C(=O)C1=O
InChIInChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3
InChIKeyGREWJSSEUGRGIT-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The IUPAC name of 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione (CID 21742) is 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione.
What is the SMILES notation for 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The canonical SMILES for 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione is CC1=Cc2c(C(C)C)ccc(C)c2C(=O)C1=O.
What is the InChIKey of 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
The InChIKey is GREWJSSEUGRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3.
What are the key properties of 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione?
3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione has a molecular weight of 228.29 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione is sourced from PubChem (CID 21742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).