1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate

C21H38O5 — CID 10872349

IUPAC1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)C(=O)OC
InChIInChI=1S/C21H38O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)26-5-2)19(22)21(24)25-3/h18H,4-17H2,1-3H3
InChIKeyNHGJULXSAWPRHN-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.00
Rot. Bonds17

About 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate

1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate (PubChem CID 10872349) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
PubChem CID10872349
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)C(=O)OC
InChIInChI=1S/C21H38O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)26-5-2)19(22)21(24)25-3/h18H,4-17H2,1-3H3
InChIKeyNHGJULXSAWPRHN-UHFFFAOYSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-octyl-3-oxobutanedioate
CID 13142865
ethyl 2-acetyltridecanoate
CID 539486
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
dimethyl 2-dodecylpropanedioate
CID 158514957
heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
ethyl 2-hexyl-3,5-dioxododecanoate
CID 71425449
methyl 2-acetyloctadecanoate
CID 88766742
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate (CID 10872349) is 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate is CCCCCCCCCCCCCCC(C(=O)OCC)C(=O)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate?
The InChIKey is NHGJULXSAWPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)26-5-2)19(22)21(24)25-3/h18H,4-17H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate?
1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate has a molecular weight of 370.53 g/mol, XLogP of 5.00, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate is sourced from PubChem (CID 10872349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).