dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate

C21H34O4 — CID 123534338

IUPACdimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate
SMILESCOC(=O)CC(=CCC1CCCC2C(C)(C)CCCC12C)C(=O)OC
InChIInChI=1S/C21H34O4/c1-20(2)12-7-13-21(3)16(8-6-9-17(20)21)11-10-15(19(23)25-5)14-18(22)24-4/h10,16-17H,6-9,11-14H2,1-5H3
InChIKeySSMDEWBQPBDJRX-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.67
Rot. Bonds5

About dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate

dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate (PubChem CID 123534338) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate
PubChem CID123534338
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namedimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate
SMILESCOC(=O)CC(=CCC1CCCC2C(C)(C)CCCC12C)C(=O)OC
InChIInChI=1S/C21H34O4/c1-20(2)12-7-13-21(3)16(8-6-9-17(20)21)11-10-15(19(23)25-5)14-18(22)24-4/h10,16-17H,6-9,11-14H2,1-5H3
InChIKeySSMDEWBQPBDJRX-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 144982614
1-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-2-methylpropan-2-ol
CID 57067852
methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate
CID 123845857
1-(2-ethoxyethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 134427704
methyl (E)-4-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
CID 162926987
3-O-[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] 1-O-methyl propanedioate
CID 162921416
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
CID 10881698
methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate
CID 14465593
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
methyl (1S,2S,8aR)-2-formyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 10779270
(E)-4-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(hydroxymethyl)but-2-enoic acid
CID 164767548
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate?
The IUPAC name of dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate (CID 123534338) is dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate.
What is the SMILES notation for dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate?
The canonical SMILES for dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate is COC(=O)CC(=CCC1CCCC2C(C)(C)CCCC12C)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate?
The InChIKey is SSMDEWBQPBDJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-20(2)12-7-13-21(3)16(8-6-9-17(20)21)11-10-15(19(23)25-5)14-18(22)24-4/h10,16-17H,6-9,11-14H2,1-5H3.
What are the key properties of dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate?
dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate has a molecular weight of 350.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate is sourced from PubChem (CID 123534338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).