1-O-ethyl 5-O-pent-4-enyl pentanedioate

C12H20O4 — CID 91718034

IUPAC1-O-ethyl 5-O-pent-4-enyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-3-5-6-10-16-12(14)9-7-8-11(13)15-4-2/h3H,1,4-10H2,2H3
InChIKeyVAGFUPRFVODBFJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds9

About 1-O-ethyl 5-O-pent-4-enyl pentanedioate

1-O-ethyl 5-O-pent-4-enyl pentanedioate (PubChem CID 91718034) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-ethyl 5-O-pent-4-enyl pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-pent-4-enyl pentanedioate
PubChem CID91718034
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-ethyl 5-O-pent-4-enyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-3-5-6-10-16-12(14)9-7-8-11(13)15-4-2/h3H,1,4-10H2,2H3
InChIKeyVAGFUPRFVODBFJ-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-pent-4-enyl 1-O-propyl pentanedioate
CID 91706414
ethyl hept-6-enoate
CID 560341
1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
CID 91706418
bis(pent-4-enyl) decanedioate
CID 91694638
pent-4-enyl pent-4-enoate
CID 86018729
ethyl 3-pent-4-enoxypropanoate
CID 79113239
hex-5-enyl decanoate
CID 166881880
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hexyl oct-7-enoate
CID 91748282
hept-6-enyl hexacosanoate
CID 102118795
ethyl pent-4-enoate;dihydrochloride
CID 175912482

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-pent-4-enyl pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-pent-4-enyl pentanedioate (CID 91718034) is 1-O-ethyl 5-O-pent-4-enyl pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-pent-4-enyl pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-pent-4-enyl pentanedioate is C=CCCCOC(=O)CCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-pent-4-enyl pentanedioate?
The InChIKey is VAGFUPRFVODBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-6-10-16-12(14)9-7-8-11(13)15-4-2/h3H,1,4-10H2,2H3.
What are the key properties of 1-O-ethyl 5-O-pent-4-enyl pentanedioate?
1-O-ethyl 5-O-pent-4-enyl pentanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-pent-4-enyl pentanedioate is sourced from PubChem (CID 91718034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).