4-(2-decoxyethoxy)-4-oxobut-2-enoic acid

C16H28O5 — CID 154239717

IUPAC4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCOCCOC(=O)C=CC(=O)O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-12-20-13-14-21-16(19)11-10-15(17)18/h10-11H,2-9,12-14H2,1H3,(H,17,18)
InChIKeyNCSFWTCQWWKCAN-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.33
Rot. Bonds14

About 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid

4-(2-decoxyethoxy)-4-oxobut-2-enoic acid (PubChem CID 154239717) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
PubChem CID154239717
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCOCCOC(=O)C=CC(=O)O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-12-20-13-14-21-16(19)11-10-15(17)18/h10-11H,2-9,12-14H2,1H3,(H,17,18)
InChIKeyNCSFWTCQWWKCAN-UHFFFAOYSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
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'}

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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
(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-decoxyethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid (CID 154239717) is 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid is CCCCCCCCCCOCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid?
The InChIKey is NCSFWTCQWWKCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-12-20-13-14-21-16(19)11-10-15(17)18/h10-11H,2-9,12-14H2,1H3,(H,17,18).
What are the key properties of 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid?
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid has a molecular weight of 300.39 g/mol, XLogP of 3.33, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-decoxyethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 154239717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).