bis(2-oct-1-enoxy-2-oxoethyl) butanedioate

C24H38O8 — CID 175251434

IUPACbis(2-oct-1-enoxy-2-oxoethyl) butanedioate
SMILESCCCCCCC=COC(=O)COC(=O)CCC(=O)OCC(=O)OC=CCCCCCC
InChIInChI=1S/C24H38O8/c1-3-5-7-9-11-13-17-29-23(27)19-31-21(25)15-16-22(26)32-20-24(28)30-18-14-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyUNVJFOGRMRQCOH-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.91
Rot. Bonds19

About bis(2-oct-1-enoxy-2-oxoethyl) butanedioate

bis(2-oct-1-enoxy-2-oxoethyl) butanedioate (PubChem CID 175251434) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is bis(2-oct-1-enoxy-2-oxoethyl) butanedioate.

Molecular Properties

Compound Namebis(2-oct-1-enoxy-2-oxoethyl) butanedioate
PubChem CID175251434
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namebis(2-oct-1-enoxy-2-oxoethyl) butanedioate
SMILESCCCCCCC=COC(=O)COC(=O)CCC(=O)OCC(=O)OC=CCCCCCC
InChIInChI=1S/C24H38O8/c1-3-5-7-9-11-13-17-29-23(27)19-31-21(25)15-16-22(26)32-20-24(28)30-18-14-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyUNVJFOGRMRQCOH-UHFFFAOYSA-N
XLogP4.91
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
CID 175185141
4-O-dodec-1-enyl 1-O-propyl butanedioate
CID 174051277
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
undec-1-enyl pentanoate
CID 150139235
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
dec-1-enyl propanoate
CID 54106013
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251

Frequently Asked Questions

What is the IUPAC name of bis(2-oct-1-enoxy-2-oxoethyl) butanedioate?
The IUPAC name of bis(2-oct-1-enoxy-2-oxoethyl) butanedioate (CID 175251434) is bis(2-oct-1-enoxy-2-oxoethyl) butanedioate.
What is the SMILES notation for bis(2-oct-1-enoxy-2-oxoethyl) butanedioate?
The canonical SMILES for bis(2-oct-1-enoxy-2-oxoethyl) butanedioate is CCCCCCC=COC(=O)COC(=O)CCC(=O)OCC(=O)OC=CCCCCCC.
What is the InChIKey of bis(2-oct-1-enoxy-2-oxoethyl) butanedioate?
The InChIKey is UNVJFOGRMRQCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c1-3-5-7-9-11-13-17-29-23(27)19-31-21(25)15-16-22(26)32-20-24(28)30-18-14-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of bis(2-oct-1-enoxy-2-oxoethyl) butanedioate?
bis(2-oct-1-enoxy-2-oxoethyl) butanedioate has a molecular weight of 454.56 g/mol, XLogP of 4.91, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oct-1-enoxy-2-oxoethyl) butanedioate is sourced from PubChem (CID 175251434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).