1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate

C17H28O4 — CID 91713017

IUPAC1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
SMILESCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-11-12-15-21-17(19)14-13-16(18)20-4-2/h11-14H,3-10,15H2,1-2H3/b12-11+,14-13+
InChIKeyPPFZVPVYDQAWDX-LDHFCIDVSA-N
MW296.41 g/mol
LogP3.96
Rot. Bonds12

About 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate (PubChem CID 91713017) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
PubChem CID91713017
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
SMILESCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-11-12-15-21-17(19)14-13-16(18)20-4-2/h11-14H,3-10,15H2,1-2H3/b12-11+,14-13+
InChIKeyPPFZVPVYDQAWDX-LDHFCIDVSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate with MolForge

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Related Compounds

bis[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91701287
dec-2-enyl dec-2-enoate
CID 74409769
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate (CID 91713017) is 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate is CCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate?
The InChIKey is PPFZVPVYDQAWDX-LDHFCIDVSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-11-12-15-21-17(19)14-13-16(18)20-4-2/h11-14H,3-10,15H2,1-2H3/b12-11+,14-13+.
What are the key properties of 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate has a molecular weight of 296.41 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate is sourced from PubChem (CID 91713017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).