8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione

C20H24O3 — CID 10892341

IUPAC8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCC1OC1(C)C)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H24O3/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(22)18(15)21)8-9-16-20(4,5)23-16/h6-7,10-11,16H,8-9H2,1-5H3
InChIKeyWPWZIVALZIVQDQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.91
Rot. Bonds4

About 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione

8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione (PubChem CID 10892341) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione.

Molecular Properties

Compound Name8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
PubChem CID10892341
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1CCC1OC1(C)C)C(=O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H24O3/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(22)18(15)21)8-9-16-20(4,5)23-16/h6-7,10-11,16H,8-9H2,1-5H3
InChIKeyWPWZIVALZIVQDQ-UHFFFAOYSA-N
XLogP3.91
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.91
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The IUPAC name of 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione (CID 10892341) is 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione.
What is the SMILES notation for 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The canonical SMILES for 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione is Cc1ccc2c(c1CCC1OC1(C)C)C(=O)C(=O)C(C(C)C)=C2.
What is the InChIKey of 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
The InChIKey is WPWZIVALZIVQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(22)18(15)21)8-9-16-20(4,5)23-16/h6-7,10-11,16H,8-9H2,1-5H3.
What are the key properties of 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione?
8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione has a molecular weight of 312.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione is sourced from PubChem (CID 10892341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).