dimethyl 2-octylidenepropanedioate

C13H22O4 — CID 10999195

IUPACdimethyl 2-octylidenepropanedioate
SMILESCCCCCCCC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O4/c1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3/h10H,4-9H2,1-3H3
InChIKeyODHIUCXWGBUWRF-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds8

About dimethyl 2-octylidenepropanedioate

dimethyl 2-octylidenepropanedioate (PubChem CID 10999195) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl 2-octylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-octylidenepropanedioate
PubChem CID10999195
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl 2-octylidenepropanedioate
SMILESCCCCCCCC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O4/c1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3/h10H,4-9H2,1-3H3
InChIKeyODHIUCXWGBUWRF-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-octylidenepropanedioate?
The IUPAC name of dimethyl 2-octylidenepropanedioate (CID 10999195) is dimethyl 2-octylidenepropanedioate.
What is the SMILES notation for dimethyl 2-octylidenepropanedioate?
The canonical SMILES for dimethyl 2-octylidenepropanedioate is CCCCCCCC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-octylidenepropanedioate?
The InChIKey is ODHIUCXWGBUWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-7-8-9-10-11(12(14)16-2)13(15)17-3/h10H,4-9H2,1-3H3.
What are the key properties of dimethyl 2-octylidenepropanedioate?
dimethyl 2-octylidenepropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-octylidenepropanedioate is sourced from PubChem (CID 10999195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).