7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione

C20H24O3 — CID 11771368

IUPAC7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCC(=O)C(C)C)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3
InChIKeyKDNPHTQAHFLSCY-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.96
Rot. Bonds5

About 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione

7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione (PubChem CID 11771368) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione.

Molecular Properties

Compound Name7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
PubChem CID11771368
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCC(=O)C(C)C)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3
InChIKeyKDNPHTQAHFLSCY-UHFFFAOYSA-N
XLogP3.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione?
The IUPAC name of 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione (CID 11771368) is 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione.
What is the SMILES notation for 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione?
The canonical SMILES for 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione is Cc1ccc2c(c1CCC(=O)C(C)C)C(=O)C(=O)C(C(C)C)=C2.
What is the InChIKey of 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione?
The InChIKey is KDNPHTQAHFLSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione?
7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione has a molecular weight of 312.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione is sourced from PubChem (CID 11771368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).