dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

C18H24O4 — CID 588799

IUPACdimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)C1C2C3C(C(=O)OC)C3(C=C(C)C)C12C=C(C)C
InChIInChI=1S/C18H24O4/c1-9(2)7-17-11(13(17)15(19)21-5)12-14(16(20)22-6)18(12,17)8-10(3)4/h7-8,11-14H,1-6H3
InChIKeyXJRUTBMZWNXKDI-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.74
Rot. Bonds4

About dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (PubChem CID 588799) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
PubChem CID588799
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)C1C2C3C(C(=O)OC)C3(C=C(C)C)C12C=C(C)C
InChIInChI=1S/C18H24O4/c1-9(2)7-17-11(13(17)15(19)21-5)12-14(16(20)22-6)18(12,17)8-10(3)4/h7-8,11-14H,1-6H3
InChIKeyXJRUTBMZWNXKDI-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The IUPAC name of dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (CID 588799) is dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The canonical SMILES for dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is COC(=O)C1C2C3C(C(=O)OC)C3(C=C(C)C)C12C=C(C)C.
What is the InChIKey of dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The InChIKey is XJRUTBMZWNXKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-9(2)7-17-11(13(17)15(19)21-5)12-14(16(20)22-6)18(12,17)8-10(3)4/h7-8,11-14H,1-6H3.
What are the key properties of dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is sourced from PubChem (CID 588799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).