diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C18H22O4 — CID 24991933

IUPACdiethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21
InChIInChI=1S/C18H22O4/c1-4-13-11-18(16(19)21-5-2,17(20)22-6-3)12-14-9-7-8-10-15(13)14/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyCFGIWIKRRQEBRJ-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.02
Rot. Bonds5

About diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 24991933) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID24991933
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namediethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21
InChIInChI=1S/C18H22O4/c1-4-13-11-18(16(19)21-5-2,17(20)22-6-3)12-14-9-7-8-10-15(13)14/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyCFGIWIKRRQEBRJ-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl Dehydroabietate
CID 14697
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 53820179
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145979199
(1S,4aS,10aR)-1-(2-methoxy-2-oxoethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145987655
(1S,4aS,10aR)-1-(2-methoxy-2-oxoethyl)-4a-methyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145989239
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
Methyl abieta-8,11,13-trien-18-oate
CID 247581

Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 24991933) is diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21.
What is the InChIKey of diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is CFGIWIKRRQEBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-13-11-18(16(19)21-5-2,17(20)22-6-3)12-14-9-7-8-10-15(13)14/h4,7-10,13H,1,5-6,11-12H2,2-3H3.
What are the key properties of diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 24991933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).