4-dodecanoyloxy-4-oxobutanoic acid

C16H28O5 — CID 18175857

IUPAC4-dodecanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(19)21-16(20)13-12-14(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyKIQVWUAVTHFMTO-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.84
Rot. Bonds13

About 4-dodecanoyloxy-4-oxobutanoic acid

4-dodecanoyloxy-4-oxobutanoic acid (PubChem CID 18175857) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-dodecanoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-dodecanoyloxy-4-oxobutanoic acid
PubChem CID18175857
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name4-dodecanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(19)21-16(20)13-12-14(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyKIQVWUAVTHFMTO-UHFFFAOYSA-N
XLogP3.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.84
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'}

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Related Compounds

8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-decanoyloxy-9-oxononanoic acid
CID 170637743
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344

Frequently Asked Questions

What is the IUPAC name of 4-dodecanoyloxy-4-oxobutanoic acid?
The IUPAC name of 4-dodecanoyloxy-4-oxobutanoic acid (CID 18175857) is 4-dodecanoyloxy-4-oxobutanoic acid.
What is the SMILES notation for 4-dodecanoyloxy-4-oxobutanoic acid?
The canonical SMILES for 4-dodecanoyloxy-4-oxobutanoic acid is CCCCCCCCCCCC(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-dodecanoyloxy-4-oxobutanoic acid?
The InChIKey is KIQVWUAVTHFMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(19)21-16(20)13-12-14(17)18/h2-13H2,1H3,(H,17,18).
What are the key properties of 4-dodecanoyloxy-4-oxobutanoic acid?
4-dodecanoyloxy-4-oxobutanoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecanoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 18175857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).