bis(pent-4-enyl) oxalate

C12H18O4 — CID 57313096

IUPACbis(pent-4-enyl) oxalate
SMILESC=CCCCOC(=O)C(=O)OCCCC=C
InChIInChI=1S/C12H18O4/c1-3-5-7-9-15-11(13)12(14)16-10-8-6-4-2/h3-4H,1-2,5-10H2
InChIKeyVJWPZWRMFKFRIV-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds8

About bis(pent-4-enyl) oxalate

bis(pent-4-enyl) oxalate (PubChem CID 57313096) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is bis(pent-4-enyl) oxalate.

Molecular Properties

Compound Namebis(pent-4-enyl) oxalate
PubChem CID57313096
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebis(pent-4-enyl) oxalate
SMILESC=CCCCOC(=O)C(=O)OCCCC=C
InChIInChI=1S/C12H18O4/c1-3-5-7-9-15-11(13)12(14)16-10-8-6-4-2/h3-4H,1-2,5-10H2
InChIKeyVJWPZWRMFKFRIV-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(but-3-en-1-yloxy)acetate
CID 13005697
Acetic acid, (4-pentenyloxy)-
CID 10240922
1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate
CID 152820687
Bis(4-fluoropent-4-enyl) oxalate
CID 155053254
2-O-(4-fluoropent-4-enyl) 1-O-methyl oxalate
CID 155053269
Ethyl 2-pent-1-en-2-yloxyacetate
CID 134932728
Ethyl 2-fluoro-2-pent-4-enoxyacetate
CID 79356865
Methyl 2-hept-6-enoxyacetate
CID 11446767
Ethyl 2-(4-penten-1-yloxy)acetate
CID 13005698
Hex-5-enyl 2-(5-hexenyloxy)-acetate
CID 18520718
(2-Oxo-2-prop-2-enoxyethyl) pent-4-enoate
CID 20676480
2-Pent-4-enoyloxyethyl pent-4-enoate
CID 23466493

Frequently Asked Questions

What is the IUPAC name of bis(pent-4-enyl) oxalate?
The IUPAC name of bis(pent-4-enyl) oxalate (CID 57313096) is bis(pent-4-enyl) oxalate.
What is the SMILES notation for bis(pent-4-enyl) oxalate?
The canonical SMILES for bis(pent-4-enyl) oxalate is C=CCCCOC(=O)C(=O)OCCCC=C.
What is the InChIKey of bis(pent-4-enyl) oxalate?
The InChIKey is VJWPZWRMFKFRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-7-9-15-11(13)12(14)16-10-8-6-4-2/h3-4H,1-2,5-10H2.
What are the key properties of bis(pent-4-enyl) oxalate?
bis(pent-4-enyl) oxalate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pent-4-enyl) oxalate is sourced from PubChem (CID 57313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).