methyl 4-oxo-2-propyltridecanoate

C17H32O3 — CID 123983660

IUPACmethyl 4-oxo-2-propyltridecanoate
SMILESCCCCCCCCCC(=O)CC(CCC)C(=O)OC
InChIInChI=1S/C17H32O3/c1-4-6-7-8-9-10-11-13-16(18)14-15(12-5-2)17(19)20-3/h15H,4-14H2,1-3H3
InChIKeyRUQZRLFGZQVUNY-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.68
Rot. Bonds13

About methyl 4-oxo-2-propyltridecanoate

methyl 4-oxo-2-propyltridecanoate (PubChem CID 123983660) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl 4-oxo-2-propyltridecanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-propyltridecanoate
PubChem CID123983660
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Namemethyl 4-oxo-2-propyltridecanoate
SMILESCCCCCCCCCC(=O)CC(CCC)C(=O)OC
InChIInChI=1S/C17H32O3/c1-4-6-7-8-9-10-11-13-16(18)14-15(12-5-2)17(19)20-3/h15H,4-14H2,1-3H3
InChIKeyRUQZRLFGZQVUNY-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-propyltetradecanoate
CID 174361538
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
CID 161194537
methyl 2-undecyltridecanoate
CID 176610383
4-aminotridecan-6-one
CID 116607784
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
3-pentyltridecane-2,5-dione
CID 54152418
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
4-methyltetradecan-6-one
CID 12635285
4-hydroxytricosan-6-one
CID 131751829

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-propyltridecanoate?
The IUPAC name of methyl 4-oxo-2-propyltridecanoate (CID 123983660) is methyl 4-oxo-2-propyltridecanoate.
What is the SMILES notation for methyl 4-oxo-2-propyltridecanoate?
The canonical SMILES for methyl 4-oxo-2-propyltridecanoate is CCCCCCCCCC(=O)CC(CCC)C(=O)OC.
What is the InChIKey of methyl 4-oxo-2-propyltridecanoate?
The InChIKey is RUQZRLFGZQVUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-4-6-7-8-9-10-11-13-16(18)14-15(12-5-2)17(19)20-3/h15H,4-14H2,1-3H3.
What are the key properties of methyl 4-oxo-2-propyltridecanoate?
methyl 4-oxo-2-propyltridecanoate has a molecular weight of 284.44 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-propyltridecanoate is sourced from PubChem (CID 123983660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).