4-octadecoxy-4-oxobut-2-enoic acid;dihydrate

C22H44O6 — CID 158282603

IUPAC4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O.O.O
InChIInChI=1S/C22H40O4.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h18-19H,2-17,20H2,1H3,(H,23,24);2*1H2
InChIKeyGKJWEMVQWYWXRZ-UHFFFAOYSA-N
MW404.59 g/mol
LogP4.78
Rot. Bonds19

About 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate

4-octadecoxy-4-oxobut-2-enoic acid;dihydrate (PubChem CID 158282603) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate.

Molecular Properties

Compound Name4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
PubChem CID158282603
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O.O.O
InChIInChI=1S/C22H40O4.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h18-19H,2-17,20H2,1H3,(H,23,24);2*1H2
InChIKeyGKJWEMVQWYWXRZ-UHFFFAOYSA-N
XLogP4.78
TPSA126.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(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
(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
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate?
The IUPAC name of 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate (CID 158282603) is 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate.
What is the SMILES notation for 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate?
The canonical SMILES for 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate is CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O.O.O.
What is the InChIKey of 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate?
The InChIKey is GKJWEMVQWYWXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h18-19H,2-17,20H2,1H3,(H,23,24);2*1H2.
What are the key properties of 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate?
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate has a molecular weight of 404.59 g/mol, XLogP of 4.78, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxy-4-oxobut-2-enoic acid;dihydrate is sourced from PubChem (CID 158282603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).