2-ethylhexanedioic acid;propan-2-yl hexanoate

C17H32O6 — CID 175244163

IUPAC2-ethylhexanedioic acid;propan-2-yl hexanoate
SMILESCCC(CCCC(=O)O)C(=O)O.CCCCCC(=O)OC(C)C
InChIInChI=1S/C9H18O2.C8H14O4/c1-4-5-6-7-9(10)11-8(2)3;1-2-6(8(11)12)4-3-5-7(9)10/h8H,4-7H2,1-3H3;6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyYNJJDIFSGFSDSP-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.87
Rot. Bonds11

About 2-ethylhexanedioic acid;propan-2-yl hexanoate

2-ethylhexanedioic acid;propan-2-yl hexanoate (PubChem CID 175244163) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-ethylhexanedioic acid;propan-2-yl hexanoate.

Molecular Properties

Compound Name2-ethylhexanedioic acid;propan-2-yl hexanoate
PubChem CID175244163
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name2-ethylhexanedioic acid;propan-2-yl hexanoate
SMILESCCC(CCCC(=O)O)C(=O)O.CCCCCC(=O)OC(C)C
InChIInChI=1S/C9H18O2.C8H14O4/c1-4-5-6-7-9(10)11-8(2)3;1-2-6(8(11)12)4-3-5-7(9)10/h8H,4-7H2,1-3H3;6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyYNJJDIFSGFSDSP-UHFFFAOYSA-N
XLogP3.87
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
propan-2-yl 7-methyloctanoate;tetradecanoic acid
CID 174998882
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
acetic acid;dodecanoic acid;bis(2-ethylhexanoic acid)
CID 173429832
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
5-pentadecanoyloxyhexanoic acid
CID 138134299
2-ethylhexadecanedioic acid
CID 88785674
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
5-icosanoyloxyheptanoic acid
CID 138303172
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
butanoic acid;2-ethyloctanoic acid
CID 87720889

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanedioic acid;propan-2-yl hexanoate?
The IUPAC name of 2-ethylhexanedioic acid;propan-2-yl hexanoate (CID 175244163) is 2-ethylhexanedioic acid;propan-2-yl hexanoate.
What is the SMILES notation for 2-ethylhexanedioic acid;propan-2-yl hexanoate?
The canonical SMILES for 2-ethylhexanedioic acid;propan-2-yl hexanoate is CCC(CCCC(=O)O)C(=O)O.CCCCCC(=O)OC(C)C.
What is the InChIKey of 2-ethylhexanedioic acid;propan-2-yl hexanoate?
The InChIKey is YNJJDIFSGFSDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C8H14O4/c1-4-5-6-7-9(10)11-8(2)3;1-2-6(8(11)12)4-3-5-7(9)10/h8H,4-7H2,1-3H3;6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-ethylhexanedioic acid;propan-2-yl hexanoate?
2-ethylhexanedioic acid;propan-2-yl hexanoate has a molecular weight of 332.44 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanedioic acid;propan-2-yl hexanoate is sourced from PubChem (CID 175244163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).