4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid

C36H68O11 — CID 57356593

IUPAC4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=CC(=O)O
InChIInChI=1S/C36H68O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-40-21-22-41-23-24-42-25-26-43-27-28-44-29-30-45-31-32-46-33-34-47-36(39)19-18-35(37)38/h18-19H,2-17,20-34H2,1H3,(H,37,38)
InChIKeyLFTOSWHCXZSBCJ-UHFFFAOYSA-N
MW676.93 g/mol
LogP6.55
Rot. Bonds40

About 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid

4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid (PubChem CID 57356593) has the molecular formula C36H68O11 and a molecular weight of 676.93 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
PubChem CID57356593
Molecular FormulaC36H68O11
Molecular Weight676.93 g/mol
Exact Mass676.48
IUPAC Name4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=CC(=O)O
InChIInChI=1S/C36H68O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-40-21-22-41-23-24-42-25-26-43-27-28-44-29-30-45-31-32-46-33-34-47-36(39)19-18-35(37)38/h18-19H,2-17,20-34H2,1H3,(H,37,38)
InChIKeyLFTOSWHCXZSBCJ-UHFFFAOYSA-N
XLogP6.55
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.93
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873
bis(2-octadecoxyethyl) (E)-but-2-enedioate
CID 175154746
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
dioctyl but-2-enedioate
CID 18011

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid (CID 57356593) is 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is LFTOSWHCXZSBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-40-21-22-41-23-24-42-25-26-43-27-28-44-29-30-45-31-32-46-33-34-47-36(39)19-18-35(37)38/h18-19H,2-17,20-34H2,1H3,(H,37,38).
What are the key properties of 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid?
4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 676.93 g/mol, XLogP of 6.55, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57356593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).