dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate

C17H14O6 — CID 23650328

IUPACdimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate
SMILESCOC(=O)/C=C(\Oc1ccc2ccccc2c1C=O)C(=O)OC
InChIInChI=1S/C17H14O6/c1-21-16(19)9-15(17(20)22-2)23-14-8-7-11-5-3-4-6-12(11)13(14)10-18/h3-10H,1-2H3/b15-9-
InChIKeyCSHWPEJXDSHWNE-DHDCSXOGSA-N
MW314.29 g/mol
LogP2.26
Rot. Bonds5

About dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate

dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate (PubChem CID 23650328) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate
PubChem CID23650328
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Namedimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate
SMILESCOC(=O)/C=C(\Oc1ccc2ccccc2c1C=O)C(=O)OC
InChIInChI=1S/C17H14O6/c1-21-16(19)9-15(17(20)22-2)23-14-8-7-11-5-3-4-6-12(11)13(14)10-18/h3-10H,1-2H3/b15-9-
InChIKeyCSHWPEJXDSHWNE-DHDCSXOGSA-N
XLogP2.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate (CID 23650328) is dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate is COC(=O)/C=C(\Oc1ccc2ccccc2c1C=O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate?
The InChIKey is CSHWPEJXDSHWNE-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H14O6/c1-21-16(19)9-15(17(20)22-2)23-14-8-7-11-5-3-4-6-12(11)13(14)10-18/h3-10H,1-2H3/b15-9-.
What are the key properties of dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate?
dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate has a molecular weight of 314.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate is sourced from PubChem (CID 23650328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).