4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate

C23H38O4 — CID 91701168

IUPAC4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate
SMILESCCCCCCCCCCC#CCOC(=O)/C=C/C(=O)OCC(CC)CC
InChIInChI=1S/C23H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-19-26-22(24)17-18-23(25)27-20-21(5-2)6-3/h17-18,21H,4-14,19-20H2,1-3H3/b18-17+
InChIKeyDYPNBMXUZSLRAP-ISLYRVAYSA-N
MW378.55 g/mol
LogP5.60
Rot. Bonds15

About 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate

4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate (PubChem CID 91701168) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate
PubChem CID91701168
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate
SMILESCCCCCCCCCCC#CCOC(=O)/C=C/C(=O)OCC(CC)CC
InChIInChI=1S/C23H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-19-26-22(24)17-18-23(25)27-20-21(5-2)6-3/h17-18,21H,4-14,19-20H2,1-3H3/b18-17+
InChIKeyDYPNBMXUZSLRAP-ISLYRVAYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
CID 91698457
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
carbonic acid;tetradec-7-yne
CID 90353944

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate (CID 91701168) is 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate is CCCCCCCCCCC#CCOC(=O)/C=C/C(=O)OCC(CC)CC.
What is the InChIKey of 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate?
The InChIKey is DYPNBMXUZSLRAP-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-19-26-22(24)17-18-23(25)27-20-21(5-2)6-3/h17-18,21H,4-14,19-20H2,1-3H3/b18-17+.
What are the key properties of 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate?
4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate has a molecular weight of 378.55 g/mol, XLogP of 5.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylbutyl) 1-O-tridec-2-ynyl (E)-but-2-enedioate is sourced from PubChem (CID 91701168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).