ethyl pentanoate;5-methylhexan-2-one

C14H28O3 — CID 19772684

IUPACethyl pentanoate;5-methylhexan-2-one
SMILESCC(=O)CCC(C)C.CCCCC(=O)OCC
InChIInChI=1S/C7H14O2.C7H14O/c1-3-5-6-7(8)9-4-2;1-6(2)4-5-7(3)8/h3-6H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyJQOGVKHPXNFXDU-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.75
Rot. Bonds7

About ethyl pentanoate;5-methylhexan-2-one

ethyl pentanoate;5-methylhexan-2-one (PubChem CID 19772684) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is ethyl pentanoate;5-methylhexan-2-one.

Molecular Properties

Compound Nameethyl pentanoate;5-methylhexan-2-one
PubChem CID19772684
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nameethyl pentanoate;5-methylhexan-2-one
SMILESCC(=O)CCC(C)C.CCCCC(=O)OCC
InChIInChI=1S/C7H14O2.C7H14O/c1-3-5-6-7(8)9-4-2;1-6(2)4-5-7(3)8/h3-6H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyJQOGVKHPXNFXDU-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552
butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate
CID 158943462
ethyl 17-methyloctadecanoate
CID 122524767
bismuthane;ethyl 6-methylheptanoate
CID 175540267
diethyl 2-methylhexanedioate
CID 568427
16-methylheptadecyl pentanoate
CID 54533139
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
ethyl 9,10-dimethylhexadecanoate
CID 71392798
CID 87572227
CID 87572227
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;tungsten
CID 175314088

Frequently Asked Questions

What is the IUPAC name of ethyl pentanoate;5-methylhexan-2-one?
The IUPAC name of ethyl pentanoate;5-methylhexan-2-one (CID 19772684) is ethyl pentanoate;5-methylhexan-2-one.
What is the SMILES notation for ethyl pentanoate;5-methylhexan-2-one?
The canonical SMILES for ethyl pentanoate;5-methylhexan-2-one is CC(=O)CCC(C)C.CCCCC(=O)OCC.
What is the InChIKey of ethyl pentanoate;5-methylhexan-2-one?
The InChIKey is JQOGVKHPXNFXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C7H14O/c1-3-5-6-7(8)9-4-2;1-6(2)4-5-7(3)8/h3-6H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of ethyl pentanoate;5-methylhexan-2-one?
ethyl pentanoate;5-methylhexan-2-one has a molecular weight of 244.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pentanoate;5-methylhexan-2-one is sourced from PubChem (CID 19772684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).