dimethyl 2-ethenyl-2-hexylpropanedioate

C13H22O4 — CID 12609582

IUPACdimethyl 2-ethenyl-2-hexylpropanedioate
SMILESC=CC(CCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O4/c1-5-7-8-9-10-13(6-2,11(14)16-3)12(15)17-4/h6H,2,5,7-10H2,1,3-4H3
InChIKeyJBNIGOVBVZTMST-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds8

About dimethyl 2-ethenyl-2-hexylpropanedioate

dimethyl 2-ethenyl-2-hexylpropanedioate (PubChem CID 12609582) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl 2-ethenyl-2-hexylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-ethenyl-2-hexylpropanedioate
PubChem CID12609582
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl 2-ethenyl-2-hexylpropanedioate
SMILESC=CC(CCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O4/c1-5-7-8-9-10-13(6-2,11(14)16-3)12(15)17-4/h6H,2,5,7-10H2,1,3-4H3
InChIKeyJBNIGOVBVZTMST-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethenyl-2-hexylpropanedioate?
The IUPAC name of dimethyl 2-ethenyl-2-hexylpropanedioate (CID 12609582) is dimethyl 2-ethenyl-2-hexylpropanedioate.
What is the SMILES notation for dimethyl 2-ethenyl-2-hexylpropanedioate?
The canonical SMILES for dimethyl 2-ethenyl-2-hexylpropanedioate is C=CC(CCCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethenyl-2-hexylpropanedioate?
The InChIKey is JBNIGOVBVZTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-7-8-9-10-13(6-2,11(14)16-3)12(15)17-4/h6H,2,5,7-10H2,1,3-4H3.
What are the key properties of dimethyl 2-ethenyl-2-hexylpropanedioate?
dimethyl 2-ethenyl-2-hexylpropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenyl-2-hexylpropanedioate is sourced from PubChem (CID 12609582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).