ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate

C18H18O3 — CID 122202564

IUPACethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate
SMILESC=CCC(C=O)(C(=O)OCC)c1ccc2ccccc2c1
InChIInChI=1S/C18H18O3/c1-3-11-18(13-19,17(20)21-4-2)16-10-9-14-7-5-6-8-15(14)12-16/h3,5-10,12-13H,1,4,11H2,2H3
InChIKeyYGUONCVOZNGGQO-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate

ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate (PubChem CID 122202564) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate
PubChem CID122202564
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Nameethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate
SMILESC=CCC(C=O)(C(=O)OCC)c1ccc2ccccc2c1
InChIInChI=1S/C18H18O3/c1-3-11-18(13-19,17(20)21-4-2)16-10-9-14-7-5-6-8-15(14)12-16/h3,5-10,12-13H,1,4,11H2,2H3
InChIKeyYGUONCVOZNGGQO-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2-formyl-2-(furan-2-yl)pent-4-enoate
CID 122202558
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
ethyl (2R)-3-fluoro-2-methyl-2-naphthalen-2-ylpropanoate
CID 155818749
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
CID 70222692
(2R)-2-methyl-2-naphthalen-2-ylpent-4-enal
CID 177440072
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
ethyl 5-amino-2-methyl-2-naphthalen-2-ylpentanoate
CID 117049792
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl (2R)-2-(furan-2-carbonylamino)-2-naphthalen-2-ylpropanoate
CID 66813687
ethyl 2-methyl-2-naphthalen-2-yl-3-thiophen-2-ylpropanoate
CID 117048785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate?
The IUPAC name of ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate (CID 122202564) is ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate.
What is the SMILES notation for ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate?
The canonical SMILES for ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate is C=CCC(C=O)(C(=O)OCC)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate?
The InChIKey is YGUONCVOZNGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-11-18(13-19,17(20)21-4-2)16-10-9-14-7-5-6-8-15(14)12-16/h3,5-10,12-13H,1,4,11H2,2H3.
What are the key properties of ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate?
ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate has a molecular weight of 282.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-2-naphthalen-2-ylpent-4-enoate is sourced from PubChem (CID 122202564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).