bis(pent-2-enyl) propanedioate

C13H20O4 — CID 139797535

IUPACbis(pent-2-enyl) propanedioate
SMILESCCC=CCOC(=O)CC(=O)OCC=CCC
InChIInChI=1S/C13H20O4/c1-3-5-7-9-16-12(14)11-13(15)17-10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyLFVUBMLLXCNMKY-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds8

About bis(pent-2-enyl) propanedioate

bis(pent-2-enyl) propanedioate (PubChem CID 139797535) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is bis(pent-2-enyl) propanedioate.

Molecular Properties

Compound Namebis(pent-2-enyl) propanedioate
PubChem CID139797535
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namebis(pent-2-enyl) propanedioate
SMILESCCC=CCOC(=O)CC(=O)OCC=CCC
InChIInChI=1S/C13H20O4/c1-3-5-7-9-16-12(14)11-13(15)17-10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyLFVUBMLLXCNMKY-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl propionate, (2E)-
CID 5352463
(Z)-2-Hexenyl propanoate
CID 5352468
(E)-2-Hexenyl (Z)-3-hexenoate
CID 56936003
(2Z)-2-Penten-1-yl butanoate
CID 5366233
Hex-2-enyl propanoate
CID 40749
(E)-2-Methylpent-2-en-1-yl acetate
CID 21721198
[(E)-6-acetyloxyhex-4-enyl] acetate
CID 6148047
Diethyl 2-propylidenemalonate
CID 572515
Diethyl 2-propenylmalonate
CID 57133128
Diethyl butenylmalonate
CID 74378053
(e)-2-Hexenyl (e)-3-hexenoate
CID 87864145
(E)-Pent-2-enyl butyrate
CID 6365457

Frequently Asked Questions

What is the IUPAC name of bis(pent-2-enyl) propanedioate?
The IUPAC name of bis(pent-2-enyl) propanedioate (CID 139797535) is bis(pent-2-enyl) propanedioate.
What is the SMILES notation for bis(pent-2-enyl) propanedioate?
The canonical SMILES for bis(pent-2-enyl) propanedioate is CCC=CCOC(=O)CC(=O)OCC=CCC.
What is the InChIKey of bis(pent-2-enyl) propanedioate?
The InChIKey is LFVUBMLLXCNMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-5-7-9-16-12(14)11-13(15)17-10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of bis(pent-2-enyl) propanedioate?
bis(pent-2-enyl) propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pent-2-enyl) propanedioate is sourced from PubChem (CID 139797535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).