methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate

C19H36O4 — CID 175142377

IUPACmethyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate
SMILESCCCCCCCCCCC(=O)C(CC)(CC(=O)OC)C(C)O
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-13-14-17(21)19(6-2,16(3)20)15-18(22)23-4/h16,20H,5-15H2,1-4H3
InChIKeyGDXYLEBMFNNCSW-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.43
Rot. Bonds14

About methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate

methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate (PubChem CID 175142377) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate
PubChem CID175142377
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate
SMILESCCCCCCCCCCC(=O)C(CC)(CC(=O)OC)C(C)O
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-13-14-17(21)19(6-2,16(3)20)15-18(22)23-4/h16,20H,5-15H2,1-4H3
InChIKeyGDXYLEBMFNNCSW-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
CID 140562596
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methylamino 3-hexyl-3-(1-hydroxydecyl)-4-oxoheptadecanoate
CID 175046484
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate?
The IUPAC name of methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate (CID 175142377) is methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate.
What is the SMILES notation for methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate?
The canonical SMILES for methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate is CCCCCCCCCCC(=O)C(CC)(CC(=O)OC)C(C)O.
What is the InChIKey of methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate?
The InChIKey is GDXYLEBMFNNCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-13-14-17(21)19(6-2,16(3)20)15-18(22)23-4/h16,20H,5-15H2,1-4H3.
What are the key properties of methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate?
methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate has a molecular weight of 328.49 g/mol, XLogP of 4.43, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-3-(1-hydroxyethyl)-4-oxotetradecanoate is sourced from PubChem (CID 175142377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).