2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid

C17H20O6 — CID 139978684

IUPAC2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid
SMILESCOCCOc1cccc2c1CCC=C2CC(C(=O)O)C(=O)O
InChIInChI=1S/C17H20O6/c1-22-8-9-23-15-7-3-5-12-11(4-2-6-13(12)15)10-14(16(18)19)17(20)21/h3-5,7,14H,2,6,8-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyYXFZMEHUTRIRKM-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.22
Rot. Bonds8

About 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid

2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid (PubChem CID 139978684) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid
PubChem CID139978684
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid
SMILESCOCCOc1cccc2c1CCC=C2CC(C(=O)O)C(=O)O
InChIInChI=1S/C17H20O6/c1-22-8-9-23-15-7-3-5-12-11(4-2-6-13(12)15)10-14(16(18)19)17(20)21/h3-5,7,14H,2,6,8-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyYXFZMEHUTRIRKM-UHFFFAOYSA-N
XLogP2.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid (CID 139978684) is 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid is COCCOc1cccc2c1CCC=C2CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid?
The InChIKey is YXFZMEHUTRIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-22-8-9-23-15-7-3-5-12-11(4-2-6-13(12)15)10-14(16(18)19)17(20)21/h3-5,7,14H,2,6,8-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid?
2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid has a molecular weight of 320.34 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyethoxy)-3,4-dihydronaphthalen-1-yl]methyl]propanedioic acid is sourced from PubChem (CID 139978684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).