4-hexadecanoyloxy-4-oxobut-2-enoic acid

C20H34O5 — CID 91150907

IUPAC4-hexadecanoyloxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)25-20(24)17-16-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKeyMGNSDOQBNGJUKG-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.18
Rot. Bonds16

About 4-hexadecanoyloxy-4-oxobut-2-enoic acid

4-hexadecanoyloxy-4-oxobut-2-enoic acid (PubChem CID 91150907) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-hexadecanoyloxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-hexadecanoyloxy-4-oxobut-2-enoic acid
PubChem CID91150907
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name4-hexadecanoyloxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)25-20(24)17-16-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKeyMGNSDOQBNGJUKG-UHFFFAOYSA-N
XLogP5.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
CID 173040647
acetic acid;octadecanoyl octadecanoate
CID 174501345
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
but-2-enedioic acid;undecane
CID 157202832
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048

Frequently Asked Questions

What is the IUPAC name of 4-hexadecanoyloxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-hexadecanoyloxy-4-oxobut-2-enoic acid (CID 91150907) is 4-hexadecanoyloxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-hexadecanoyloxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-hexadecanoyloxy-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCC(=O)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-hexadecanoyloxy-4-oxobut-2-enoic acid?
The InChIKey is MGNSDOQBNGJUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)25-20(24)17-16-18(21)22/h16-17H,2-15H2,1H3,(H,21,22).
What are the key properties of 4-hexadecanoyloxy-4-oxobut-2-enoic acid?
4-hexadecanoyloxy-4-oxobut-2-enoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.18, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecanoyloxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 91150907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).