bis(2-octadecoxyethyl) (E)-but-2-enedioate

C44H84O6 — CID 175154746

IUPACbis(2-octadecoxyethyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)/C=C/C(=O)OCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-39-41-49-43(45)35-36-44(46)50-42-40-48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-42H2,1-2H3/b36-35+
InChIKeyLIAPKDSPWMEQLH-ULDVOPSXSA-N
MW709.15 g/mol
LogP13.19
Rot. Bonds42

About bis(2-octadecoxyethyl) (E)-but-2-enedioate

bis(2-octadecoxyethyl) (E)-but-2-enedioate (PubChem CID 175154746) has the molecular formula C44H84O6 and a molecular weight of 709.15 g/mol. Its IUPAC name is bis(2-octadecoxyethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-octadecoxyethyl) (E)-but-2-enedioate
PubChem CID175154746
Molecular FormulaC44H84O6
Molecular Weight709.15 g/mol
Exact Mass708.63
IUPAC Namebis(2-octadecoxyethyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)/C=C/C(=O)OCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-39-41-49-43(45)35-36-44(46)50-42-40-48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-42H2,1-2H3/b36-35+
InChIKeyLIAPKDSPWMEQLH-ULDVOPSXSA-N
XLogP13.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 57356593
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424

Frequently Asked Questions

What is the IUPAC name of bis(2-octadecoxyethyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-octadecoxyethyl) (E)-but-2-enedioate (CID 175154746) is bis(2-octadecoxyethyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-octadecoxyethyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-octadecoxyethyl) (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCCOCCOC(=O)/C=C/C(=O)OCCOCCCCCCCCCCCCCCCCCC.
What is the InChIKey of bis(2-octadecoxyethyl) (E)-but-2-enedioate?
The InChIKey is LIAPKDSPWMEQLH-ULDVOPSXSA-N. The full InChI is InChI=1S/C44H84O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-39-41-49-43(45)35-36-44(46)50-42-40-48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-42H2,1-2H3/b36-35+.
What are the key properties of bis(2-octadecoxyethyl) (E)-but-2-enedioate?
bis(2-octadecoxyethyl) (E)-but-2-enedioate has a molecular weight of 709.15 g/mol, XLogP of 13.19, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octadecoxyethyl) (E)-but-2-enedioate is sourced from PubChem (CID 175154746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).