3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid

C20H26O4 — CID 25227580

IUPAC3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CCC2=C(C(=O)C=C(C(C)C)C2=O)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C20H26O4/c1-11(2)14-10-16(21)18-13(19(14)24)6-7-15(12(3)4)20(18,5)9-8-17(22)23/h10-11,15H,3,6-9H2,1-2,4-5H3,(H,22,23)/t15-,20-/m0/s1
InChIKeyGPJZKLLQWSDGSG-YWZLYKJASA-N
MW330.42 g/mol
LogP3.87
Rot. Bonds5

About 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid

3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid (PubChem CID 25227580) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid
PubChem CID25227580
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid
SMILESC=C(C)[C@@H]1CCC2=C(C(=O)C=C(C(C)C)C2=O)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C20H26O4/c1-11(2)14-10-16(21)18-13(19(14)24)6-7-15(12(3)4)20(18,5)9-8-17(22)23/h10-11,15H,3,6-9H2,1-2,4-5H3,(H,22,23)/t15-,20-/m0/s1
InChIKeyGPJZKLLQWSDGSG-YWZLYKJASA-N
XLogP3.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid (CID 25227580) is 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid is C=C(C)[C@@H]1CCC2=C(C(=O)C=C(C(C)C)C2=O)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid?
The InChIKey is GPJZKLLQWSDGSG-YWZLYKJASA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)14-10-16(21)18-13(19(14)24)6-7-15(12(3)4)20(18,5)9-8-17(22)23/h10-11,15H,3,6-9H2,1-2,4-5H3,(H,22,23)/t15-,20-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid?
3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid has a molecular weight of 330.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 25227580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).