ethane;ethyl 2-acetylhexanoate

C12H24O3 — CID 90770730

IUPACethane;ethyl 2-acetylhexanoate
SMILESCC.CCCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H18O3.C2H6/c1-4-6-7-9(8(3)11)10(12)13-5-2;1-2/h9H,4-7H2,1-3H3;1-2H3
InChIKeyWDJWUOLKNSRTIE-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.97
Rot. Bonds6

About ethane;ethyl 2-acetylhexanoate

ethane;ethyl 2-acetylhexanoate (PubChem CID 90770730) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethane;ethyl 2-acetylhexanoate.

Molecular Properties

Compound Nameethane;ethyl 2-acetylhexanoate
PubChem CID90770730
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethane;ethyl 2-acetylhexanoate
SMILESCC.CCCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H18O3.C2H6/c1-4-6-7-9(8(3)11)10(12)13-5-2;1-2/h9H,4-7H2,1-3H3;1-2H3
InChIKeyWDJWUOLKNSRTIE-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyltridecanoate
CID 539486
ethyl 2-acetyl-8-bromooctanoate
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ethyl 2-acetyl-8-methylnonanoate
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ethyl 4-acetyl-3-oxooctanoate
CID 174725021
ethyl 2-carbamoylhexanoate
CID 13444608
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethyl 2-(2-methylpropanoyl)hexanoate
CID 13421742
diethyl (2R)-2-acetylpentanedioate
CID 6993985
methyl 2-acetyloctadecanoate
CID 88766742
1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
CID 159166145
acetyl 2-acetyldodecanoate
CID 18547339
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-acetylhexanoate?
The IUPAC name of ethane;ethyl 2-acetylhexanoate (CID 90770730) is ethane;ethyl 2-acetylhexanoate.
What is the SMILES notation for ethane;ethyl 2-acetylhexanoate?
The canonical SMILES for ethane;ethyl 2-acetylhexanoate is CC.CCCCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethane;ethyl 2-acetylhexanoate?
The InChIKey is WDJWUOLKNSRTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C2H6/c1-4-6-7-9(8(3)11)10(12)13-5-2;1-2/h9H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-acetylhexanoate?
ethane;ethyl 2-acetylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-acetylhexanoate is sourced from PubChem (CID 90770730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).