bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate

C22H32O4 — CID 142394348

IUPACbis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate
SMILESC=C(C)CCOC(=O)C12CCC(C1)C1CCCC12C(=O)OCCC(=C)C
InChIInChI=1S/C22H32O4/c1-15(2)8-12-25-19(23)21-11-7-17(14-21)18-6-5-10-22(18,21)20(24)26-13-9-16(3)4/h17-18H,1,3,5-14H2,2,4H3
InChIKeyCGMIHKLBFUYMML-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.59
Rot. Bonds8

About bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate

bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate (PubChem CID 142394348) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate
PubChem CID142394348
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namebis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate
SMILESC=C(C)CCOC(=O)C12CCC(C1)C1CCCC12C(=O)OCCC(=C)C
InChIInChI=1S/C22H32O4/c1-15(2)8-12-25-19(23)21-11-7-17(14-21)18-6-5-10-22(18,21)20(24)26-13-9-16(3)4/h17-18H,1,3,5-14H2,2,4H3
InChIKeyCGMIHKLBFUYMML-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
CID 155640793
1-(1-aminocyclopentyl)-4-methylpent-4-en-1-one
CID 114477891
propyl 1-(4-cyclohexyl-1-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 70447326
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
[2-(adamantane-1-carbonyloxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methyl adamantane-1-carboxylate
CID 139972206
1,1-dimethyl-2-(2-methylprop-2-enyl)cyclopentane
CID 123815942
3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
CID 89074046
methyl 2-cyclopropyl-2-(3-methylbut-3-enoxy)acetate
CID 114469930
1-[1-[(2-sulfanyl-1-tricyclo[5.2.1.02,6]decanyl)oxy]ethenoxy]tricyclo[5.2.1.02,6]decane-2-thiol
CID 87738819
2-(3-methylbut-3-enoxy)cycloheptan-1-amine
CID 114473078
acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene
CID 174905675
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate?
The IUPAC name of bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate (CID 142394348) is bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate?
The canonical SMILES for bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate is C=C(C)CCOC(=O)C12CCC(C1)C1CCCC12C(=O)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate?
The InChIKey is CGMIHKLBFUYMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)8-12-25-19(23)21-11-7-17(14-21)18-6-5-10-22(18,21)20(24)26-13-9-16(3)4/h17-18H,1,3,5-14H2,2,4H3.
What are the key properties of bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate?
bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate has a molecular weight of 360.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-3-enyl) tricyclo[5.2.1.02,6]decane-1,2-dicarboxylate is sourced from PubChem (CID 142394348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).