dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

C16H20O4 — CID 603816

IUPACdimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESC=C(C)C12C(C(=O)OC)C1C1C(C(=O)OC)C12C(=C)C
InChIInChI=1S/C16H20O4/c1-7(2)15-9(11(15)13(17)19-5)10-12(14(18)20-6)16(10,15)8(3)4/h9-12H,1,3H2,2,4-6H3
InChIKeySNTVRRUKCRVFDH-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.96
Rot. Bonds4

About dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (PubChem CID 603816) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
PubChem CID603816
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namedimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESC=C(C)C12C(C(=O)OC)C1C1C(C(=O)OC)C12C(=C)C
InChIInChI=1S/C16H20O4/c1-7(2)15-9(11(15)13(17)19-5)10-12(14(18)20-6)16(10,15)8(3)4/h9-12H,1,3H2,2,4-6H3
InChIKeySNTVRRUKCRVFDH-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.96
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(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The IUPAC name of dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (CID 603816) is dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The canonical SMILES for dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is C=C(C)C12C(C(=O)OC)C1C1C(C(=O)OC)C12C(=C)C.
What is the InChIKey of dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The InChIKey is SNTVRRUKCRVFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-7(2)15-9(11(15)13(17)19-5)10-12(14(18)20-6)16(10,15)8(3)4/h9-12H,1,3H2,2,4-6H3.
What are the key properties of dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
dimethyl 1,2-bis(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 1.96, 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(prop-1-en-2-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is sourced from PubChem (CID 603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).