butyl 10-oxoundecanoate

C15H28O3 — CID 123682866

IUPACbutyl 10-oxoundecanoate
SMILESCCCCOC(=O)CCCCCCCCC(C)=O
InChIInChI=1S/C15H28O3/c1-3-4-13-18-15(17)12-10-8-6-5-7-9-11-14(2)16/h3-13H2,1-2H3
InChIKeyOFLAUBNETGTDBO-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.04
Rot. Bonds12

About butyl 10-oxoundecanoate

butyl 10-oxoundecanoate (PubChem CID 123682866) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is butyl 10-oxoundecanoate.

Molecular Properties

Compound Namebutyl 10-oxoundecanoate
PubChem CID123682866
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namebutyl 10-oxoundecanoate
SMILESCCCCOC(=O)CCCCCCCCC(C)=O
InChIInChI=1S/C15H28O3/c1-3-4-13-18-15(17)12-10-8-6-5-7-9-11-14(2)16/h3-13H2,1-2H3
InChIKeyOFLAUBNETGTDBO-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.04
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

9-oxodecyl octanoate
CID 166041748
dibutyl heptadecanedioate
CID 87117348
butan-2-one;butyl octadecanoate
CID 161382487
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
pentacosyl octadecanoate
CID 3085781

Frequently Asked Questions

What is the IUPAC name of butyl 10-oxoundecanoate?
The IUPAC name of butyl 10-oxoundecanoate (CID 123682866) is butyl 10-oxoundecanoate.
What is the SMILES notation for butyl 10-oxoundecanoate?
The canonical SMILES for butyl 10-oxoundecanoate is CCCCOC(=O)CCCCCCCCC(C)=O.
What is the InChIKey of butyl 10-oxoundecanoate?
The InChIKey is OFLAUBNETGTDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-3-4-13-18-15(17)12-10-8-6-5-7-9-11-14(2)16/h3-13H2,1-2H3.
What are the key properties of butyl 10-oxoundecanoate?
butyl 10-oxoundecanoate has a molecular weight of 256.39 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 10-oxoundecanoate is sourced from PubChem (CID 123682866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).