butanoic acid;ethyl acetate;2-ethylhexanedioic acid

C16H30O8 — CID 161487044

IUPACbutanoic acid;ethyl acetate;2-ethylhexanedioic acid
SMILESCCC(CCCC(=O)O)C(=O)O.CCCC(=O)O.CCOC(C)=O
InChIInChI=1S/C8H14O4.2C4H8O2/c1-2-6(8(11)12)4-3-5-7(9)10;1-3-6-4(2)5;1-2-3-4(5)6/h6H,2-5H2,1H3,(H,9,10)(H,11,12);3H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyWFCLJDSHTSDCOH-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.79
Rot. Bonds9

About butanoic acid;ethyl acetate;2-ethylhexanedioic acid

butanoic acid;ethyl acetate;2-ethylhexanedioic acid (PubChem CID 161487044) has the molecular formula C16H30O8 and a molecular weight of 350.41 g/mol. Its IUPAC name is butanoic acid;ethyl acetate;2-ethylhexanedioic acid.

Molecular Properties

Compound Namebutanoic acid;ethyl acetate;2-ethylhexanedioic acid
PubChem CID161487044
Molecular FormulaC16H30O8
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Namebutanoic acid;ethyl acetate;2-ethylhexanedioic acid
SMILESCCC(CCCC(=O)O)C(=O)O.CCCC(=O)O.CCOC(C)=O
InChIInChI=1S/C8H14O4.2C4H8O2/c1-2-6(8(11)12)4-3-5-7(9)10;1-3-6-4(2)5;1-2-3-4(5)6/h6H,2-5H2,1H3,(H,9,10)(H,11,12);3H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyWFCLJDSHTSDCOH-UHFFFAOYSA-N
XLogP2.79
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

sodium;ethyl acetate;2-ethylhexanoic acid;hydride
CID 173249720
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CID 87720889
2-ethylhexadecanedioic acid
CID 88785674
acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
CID 173429832
5-methoxycarbonylheptanoic acid
CID 174416227
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
2-ethylhexanedioic acid;propan-2-yl hexanoate
CID 175244163
5-silyloxycarbonylheptanoic acid
CID 175188564
(2S)-2-aminopentanedioic acid;ethyl acetate
CID 159299141
2-(5-hydroxyheptyl)hexanedioic acid
CID 134209805
bismuthane;ethyl hexanoate;2-ethylhexanoic acid;zinc
CID 174923880
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352

Frequently Asked Questions

What is the IUPAC name of butanoic acid;ethyl acetate;2-ethylhexanedioic acid?
The IUPAC name of butanoic acid;ethyl acetate;2-ethylhexanedioic acid (CID 161487044) is butanoic acid;ethyl acetate;2-ethylhexanedioic acid.
What is the SMILES notation for butanoic acid;ethyl acetate;2-ethylhexanedioic acid?
The canonical SMILES for butanoic acid;ethyl acetate;2-ethylhexanedioic acid is CCC(CCCC(=O)O)C(=O)O.CCCC(=O)O.CCOC(C)=O.
What is the InChIKey of butanoic acid;ethyl acetate;2-ethylhexanedioic acid?
The InChIKey is WFCLJDSHTSDCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.2C4H8O2/c1-2-6(8(11)12)4-3-5-7(9)10;1-3-6-4(2)5;1-2-3-4(5)6/h6H,2-5H2,1H3,(H,9,10)(H,11,12);3H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;ethyl acetate;2-ethylhexanedioic acid?
butanoic acid;ethyl acetate;2-ethylhexanedioic acid has a molecular weight of 350.41 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;ethyl acetate;2-ethylhexanedioic acid is sourced from PubChem (CID 161487044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).