(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid

C24H44O5 — CID 139634873

IUPAC(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-21-22-29-24(27)19-18-23(25)26/h18-19H,2-17,20-22H2,1H3,(H,25,26)/b19-18-
InChIKeyNRSPBPODDSKYIQ-HNENSFHCSA-N
MW412.61 g/mol
LogP6.45
Rot. Bonds22

About (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid

(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid (PubChem CID 139634873) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
PubChem CID139634873
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-21-22-29-24(27)19-18-23(25)26/h18-19H,2-17,20-22H2,1H3,(H,25,26)/b19-18-
InChIKeyNRSPBPODDSKYIQ-HNENSFHCSA-N
XLogP6.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.45
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'}

Analyze (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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 (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid (CID 139634873) is (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCCOCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid?
The InChIKey is NRSPBPODDSKYIQ-HNENSFHCSA-N. The full InChI is InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-21-22-29-24(27)19-18-23(25)26/h18-19H,2-17,20-22H2,1H3,(H,25,26)/b19-18-.
What are the key properties of (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid?
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid has a molecular weight of 412.61 g/mol, XLogP of 6.45, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 139634873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).