octyl 4-methyl-3-oxopentanoate

C14H26O3 — CID 141473290

IUPACoctyl 4-methyl-3-oxopentanoate
SMILESCCCCCCCCOC(=O)CC(=O)C(C)C
InChIInChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-17-14(16)11-13(15)12(2)3/h12H,4-11H2,1-3H3
InChIKeyWTJMNIUATGZZSJ-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.51
Rot. Bonds10

About octyl 4-methyl-3-oxopentanoate

octyl 4-methyl-3-oxopentanoate (PubChem CID 141473290) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is octyl 4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameoctyl 4-methyl-3-oxopentanoate
PubChem CID141473290
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameoctyl 4-methyl-3-oxopentanoate
SMILESCCCCCCCCOC(=O)CC(=O)C(C)C
InChIInChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-17-14(16)11-13(15)12(2)3/h12H,4-11H2,1-3H3
InChIKeyWTJMNIUATGZZSJ-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.51
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

dioctyl propanedioate;titanium
CID 174779164
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
nonyl 3-methylbutanoate
CID 5463914
tetradecyl 3-oxobutanoate
CID 3018053
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
dodecyl 3-hydroxybutanoate
CID 18955122
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
CID 157257666
CID 157257666
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699

Frequently Asked Questions

What is the IUPAC name of octyl 4-methyl-3-oxopentanoate?
The IUPAC name of octyl 4-methyl-3-oxopentanoate (CID 141473290) is octyl 4-methyl-3-oxopentanoate.
What is the SMILES notation for octyl 4-methyl-3-oxopentanoate?
The canonical SMILES for octyl 4-methyl-3-oxopentanoate is CCCCCCCCOC(=O)CC(=O)C(C)C.
What is the InChIKey of octyl 4-methyl-3-oxopentanoate?
The InChIKey is WTJMNIUATGZZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-17-14(16)11-13(15)12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of octyl 4-methyl-3-oxopentanoate?
octyl 4-methyl-3-oxopentanoate has a molecular weight of 242.36 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-methyl-3-oxopentanoate is sourced from PubChem (CID 141473290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).