diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C19H24O4 — CID 102276173

IUPACdiethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(C)cc21
InChIInChI=1S/C19H24O4/c1-5-14-11-19(17(20)22-6-2,18(21)23-7-3)12-15-9-8-13(4)10-16(14)15/h5,8-10,14H,1,6-7,11-12H2,2-4H3
InChIKeyVEYUXTUMHFUHOD-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.32
Rot. Bonds5

About diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 102276173) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID102276173
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namediethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(C)cc21
InChIInChI=1S/C19H24O4/c1-5-14-11-19(17(20)22-6-2,18(21)23-7-3)12-15-9-8-13(4)10-16(14)15/h5,8-10,14H,1,6-7,11-12H2,2-4H3
InChIKeyVEYUXTUMHFUHOD-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.32
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

Dehydroabietic Acid
CID 94391
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Methyl Dehydroabietate
CID 14697
5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
CID 5316430
1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 15618
(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 53820179
Methyl abieta-8,11,13-trien-18-oate
CID 247581
(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
Abieta-8,11,13,15-tetraen-18-oic acid
CID 15929992
(1S,4As,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 1201531

Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 102276173) is diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(C)cc21.
What is the InChIKey of diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is VEYUXTUMHFUHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-14-11-19(17(20)22-6-2,18(21)23-7-3)12-15-9-8-13(4)10-16(14)15/h5,8-10,14H,1,6-7,11-12H2,2-4H3.
What are the key properties of diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethenyl-6-methyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 102276173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).