4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid

C19H34O5 — CID 91550501

IUPAC4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(OC(=O)C=CC(=O)O)C(C)CO
InChIInChI=1S/C19H34O5/c1-3-4-5-6-7-8-9-10-11-12-17(16(2)15-20)24-19(23)14-13-18(21)22/h13-14,16-17,20H,3-12,15H2,1-2H3,(H,21,22)
InChIKeyJDTYIHZDJAOIRG-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.09
Rot. Bonds15

About 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid

4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 91550501) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
PubChem CID91550501
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(OC(=O)C=CC(=O)O)C(C)CO
InChIInChI=1S/C19H34O5/c1-3-4-5-6-7-8-9-10-11-12-17(16(2)15-20)24-19(23)14-13-18(21)22/h13-14,16-17,20H,3-12,15H2,1-2H3,(H,21,22)
InChIKeyJDTYIHZDJAOIRG-UHFFFAOYSA-N
XLogP4.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
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 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-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

(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid
CID 173246074
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
CID 87993964
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
but-2-enedioic acid;undecane
CID 157202832
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid
CID 173461660

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid (CID 91550501) is 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid is CCCCCCCCCCCC(OC(=O)C=CC(=O)O)C(C)CO.
What is the InChIKey of 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is JDTYIHZDJAOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-3-4-5-6-7-8-9-10-11-12-17(16(2)15-20)24-19(23)14-13-18(21)22/h13-14,16-17,20H,3-12,15H2,1-2H3,(H,21,22).
What are the key properties of 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid?
4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 342.48 g/mol, XLogP of 4.09, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 91550501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).