3,5-dimethyldodecyl 3-oxobutanoate

C18H34O3 — CID 174762891

IUPAC3,5-dimethyldodecyl 3-oxobutanoate
SMILESCCCCCCCC(C)CC(C)CCOC(=O)CC(C)=O
InChIInChI=1S/C18H34O3/c1-5-6-7-8-9-10-15(2)13-16(3)11-12-21-18(20)14-17(4)19/h15-16H,5-14H2,1-4H3
InChIKeyLJRDBFYTSFXTLQ-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.92
Rot. Bonds13

About 3,5-dimethyldodecyl 3-oxobutanoate

3,5-dimethyldodecyl 3-oxobutanoate (PubChem CID 174762891) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 3,5-dimethyldodecyl 3-oxobutanoate.

Molecular Properties

Compound Name3,5-dimethyldodecyl 3-oxobutanoate
PubChem CID174762891
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name3,5-dimethyldodecyl 3-oxobutanoate
SMILESCCCCCCCC(C)CC(C)CCOC(=O)CC(C)=O
InChIInChI=1S/C18H34O3/c1-5-6-7-8-9-10-15(2)13-16(3)11-12-21-18(20)14-17(4)19/h15-16H,5-14H2,1-4H3
InChIKeyLJRDBFYTSFXTLQ-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
3-methylheptyl octadecanoate
CID 174610316
bis(3-methyltetradecyl) hexanedioate
CID 177339640
CID 157257666
CID 157257666
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
methyl 3,5-dimethyldodecanoate
CID 56935975
butyl 3-methyldodecanoate
CID 88963101
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyldodecyl 3-oxobutanoate?
The IUPAC name of 3,5-dimethyldodecyl 3-oxobutanoate (CID 174762891) is 3,5-dimethyldodecyl 3-oxobutanoate.
What is the SMILES notation for 3,5-dimethyldodecyl 3-oxobutanoate?
The canonical SMILES for 3,5-dimethyldodecyl 3-oxobutanoate is CCCCCCCC(C)CC(C)CCOC(=O)CC(C)=O.
What is the InChIKey of 3,5-dimethyldodecyl 3-oxobutanoate?
The InChIKey is LJRDBFYTSFXTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-5-6-7-8-9-10-15(2)13-16(3)11-12-21-18(20)14-17(4)19/h15-16H,5-14H2,1-4H3.
What are the key properties of 3,5-dimethyldodecyl 3-oxobutanoate?
3,5-dimethyldodecyl 3-oxobutanoate has a molecular weight of 298.47 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyldodecyl 3-oxobutanoate is sourced from PubChem (CID 174762891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).