2-ethylhexyl hexanoate;henicosakis(hexanoic acid)

C140H280O44 — CID 173234588

IUPAC2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C14H28O2.21C6H12O2/c1-4-7-9-11-14(15)16-12-13(6-3)10-8-5-2;21*1-2-3-4-5-6(7)8/h13H,4-12H2,1-3H3;21*2-5H2,1H3,(H,7,8)
InChIKeyXPZVIFWRCDWOMS-UHFFFAOYSA-N
MW2667.74 g/mol
LogP39.00
Rot. Bonds94

About 2-ethylhexyl hexanoate;henicosakis(hexanoic acid)

2-ethylhexyl hexanoate;henicosakis(hexanoic acid) (PubChem CID 173234588) has the molecular formula C140H280O44 and a molecular weight of 2667.74 g/mol. Its IUPAC name is 2-ethylhexyl hexanoate;henicosakis(hexanoic acid).

Molecular Properties

Compound Name2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
PubChem CID173234588
Molecular FormulaC140H280O44
Molecular Weight2667.74 g/mol
Exact Mass2665.97
IUPAC Name2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C14H28O2.21C6H12O2/c1-4-7-9-11-14(15)16-12-13(6-3)10-8-5-2;21*1-2-3-4-5-6(7)8/h13H,4-12H2,1-3H3;21*2-5H2,1H3,(H,7,8)
InChIKeyXPZVIFWRCDWOMS-UHFFFAOYSA-N
XLogP39.00
TPSA809.60 Ų
H-Bond Donors21
H-Bond Acceptors23
Rotatable Bonds94
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002667.74
LogP ≤ 539.00
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol
CID 121376570
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid
CID 121376533
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl hexanoate;henicosakis(hexanoic acid)?
The IUPAC name of 2-ethylhexyl hexanoate;henicosakis(hexanoic acid) (CID 173234588) is 2-ethylhexyl hexanoate;henicosakis(hexanoic acid).
What is the SMILES notation for 2-ethylhexyl hexanoate;henicosakis(hexanoic acid)?
The canonical SMILES for 2-ethylhexyl hexanoate;henicosakis(hexanoic acid) is CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl hexanoate;henicosakis(hexanoic acid)?
The InChIKey is XPZVIFWRCDWOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.21C6H12O2/c1-4-7-9-11-14(15)16-12-13(6-3)10-8-5-2;21*1-2-3-4-5-6(7)8/h13H,4-12H2,1-3H3;21*2-5H2,1H3,(H,7,8).
What are the key properties of 2-ethylhexyl hexanoate;henicosakis(hexanoic acid)?
2-ethylhexyl hexanoate;henicosakis(hexanoic acid) has a molecular weight of 2667.74 g/mol, XLogP of 39.00, 94 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl hexanoate;henicosakis(hexanoic acid) is sourced from PubChem (CID 173234588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).