dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

C22H32O4 — CID 529656

IUPACdimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)OC)C1C3C(=O)OC
InChIInChI=1S/C22H32O4/c1-13-11-22-12-14(13)7-8-15(22)20(2)9-6-10-21(3,19(24)26-5)17(20)16(22)18(23)25-4/h14-17H,1,6-12H2,2-5H3
InChIKeyPWWAKLGQWQLLIY-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.14
Rot. Bonds2

About dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (PubChem CID 529656) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
PubChem CID529656
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namedimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)OC)C1C3C(=O)OC
InChIInChI=1S/C22H32O4/c1-13-11-22-12-14(13)7-8-15(22)20(2)9-6-10-21(3,19(24)26-5)17(20)16(22)18(23)25-4/h14-17H,1,6-12H2,2-5H3
InChIKeyPWWAKLGQWQLLIY-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,3S,4R,8R,9R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 91747065
trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 6431399
(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
CID 5459783
trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 22295977
dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 534591
dimethyl (1R,8R,12R,14R)-8-formyl-4-methyl-13-methylidene-14-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 24883914
methyl 12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 627383
methyl (1R,2R,3S,4S,5R,9S,10S,13R)-2,3,16-triacetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23252745
dimethyl (1R,4aS,4bR,7S,8aS,9R,9aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1,9-dicarboxylate
CID 10937733
methyl (1S,2S,5R,8S,9R,10S,11R,12R)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 133126614
methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11811163
(1R,2R,3R,4S,5R,9S,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,3-diol
CID 14890256

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The IUPAC name of dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (CID 529656) is dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The canonical SMILES for dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is C=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)OC)C1C3C(=O)OC.
What is the InChIKey of dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The InChIKey is PWWAKLGQWQLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-13-11-22-12-14(13)7-8-15(22)20(2)9-6-10-21(3,19(24)26-5)17(20)16(22)18(23)25-4/h14-17H,1,6-12H2,2-5H3.
What are the key properties of dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate has a molecular weight of 360.49 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is sourced from PubChem (CID 529656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).