2,3-dioxopentadecan-4-yl acetate

C17H30O4 — CID 134843434

IUPAC2,3-dioxopentadecan-4-yl acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C(=O)C(C)=O
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-16(21-15(3)19)17(20)14(2)18/h16H,4-13H2,1-3H3
InChIKeyMPBQMNWERNEQNC-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.00
Rot. Bonds13

About 2,3-dioxopentadecan-4-yl acetate

2,3-dioxopentadecan-4-yl acetate (PubChem CID 134843434) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2,3-dioxopentadecan-4-yl acetate.

Molecular Properties

Compound Name2,3-dioxopentadecan-4-yl acetate
PubChem CID134843434
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2,3-dioxopentadecan-4-yl acetate
SMILESCCCCCCCCCCCC(OC(C)=O)C(=O)C(C)=O
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-16(21-15(3)19)17(20)14(2)18/h16H,4-13H2,1-3H3
InChIKeyMPBQMNWERNEQNC-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Sodium Stearoyl Lactylate
CID 23671849
Diisopropyl Sebacate
CID 24096
Sodium Lauroyl Lactylate
CID 23674328
Sodium Behenoyl Lactylate
CID 71587094
15-Hexadecanolide
CID 543385
Methyl 3-acetoxyoctanoate
CID 529300
Nonanoic acid, 3-oxo-, ethyl ester
CID 245601
Decanoic acid, 3-oxo-, ethyl ester
CID 83224
3-Nonanone, 1-hydroxy-, acetate
CID 12678469
Ethyl 3-(acetyloxy)octanoate
CID 529296
Ethyl 3-oxooctanoate
CID 4593087
Ethyl stearoylacetate
CID 81566

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxopentadecan-4-yl acetate?
The IUPAC name of 2,3-dioxopentadecan-4-yl acetate (CID 134843434) is 2,3-dioxopentadecan-4-yl acetate.
What is the SMILES notation for 2,3-dioxopentadecan-4-yl acetate?
The canonical SMILES for 2,3-dioxopentadecan-4-yl acetate is CCCCCCCCCCCC(OC(C)=O)C(=O)C(C)=O.
What is the InChIKey of 2,3-dioxopentadecan-4-yl acetate?
The InChIKey is MPBQMNWERNEQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-16(21-15(3)19)17(20)14(2)18/h16H,4-13H2,1-3H3.
What are the key properties of 2,3-dioxopentadecan-4-yl acetate?
2,3-dioxopentadecan-4-yl acetate has a molecular weight of 298.42 g/mol, XLogP of 4.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxopentadecan-4-yl acetate is sourced from PubChem (CID 134843434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).