2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen

C104H218O32 — CID 161253540

IUPAC2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen
SMILESC.CCCCC(C=O)CC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OCCOCCOCCO.CCCCC(CC)C(=O)OCCOCCOCCO.CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC.CO.CO.CO.OCCOCCOCCO.[H][H]
InChIInChI=1S/C22H42O6.2C14H28O5.4C9H18O2.C8H16O.C6H14O4.3CH4O.CH4.H2/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2;2*1-3-5-6-13(4-2)14(16)19-12-11-18-10-9-17-8-7-15;4*1-4-6-7-8(5-2)9(10)11-3;1-3-5-6-8(4-2)7-9;7-1-3-9-5-6-10-4-2-8;3*1-2;;/h19-20H,5-18H2,1-4H3;2*13,15H,3-12H2,1-2H3;4*8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7-8H,1-6H2;3*2H,1H3;1H4;1H
InChIKeyVBPCNAHFEGTSQR-UHFFFAOYSA-N
MW1980.86 g/mol
LogP18.70
Rot. Bonds77

About 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen

2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen (PubChem CID 161253540) has the molecular formula C104H218O32 and a molecular weight of 1980.86 g/mol. Its IUPAC name is 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen.

Molecular Properties

Compound Name2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen
PubChem CID161253540
Molecular FormulaC104H218O32
Molecular Weight1980.86 g/mol
Exact Mass1979.54
IUPAC Name2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen
SMILESC.CCCCC(C=O)CC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OCCOCCOCCO.CCCCC(CC)C(=O)OCCOCCOCCO.CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC.CO.CO.CO.OCCOCCOCCO.[H][H]
InChIInChI=1S/C22H42O6.2C14H28O5.4C9H18O2.C8H16O.C6H14O4.3CH4O.CH4.H2/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2;2*1-3-5-6-13(4-2)14(16)19-12-11-18-10-9-17-8-7-15;4*1-4-6-7-8(5-2)9(10)11-3;1-3-5-6-8(4-2)7-9;7-1-3-9-5-6-10-4-2-8;3*1-2;;/h19-20H,5-18H2,1-4H3;2*13,15H,3-12H2,1-2H3;4*8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7-8H,1-6H2;3*2H,1H3;1H4;1H
InChIKeyVBPCNAHFEGTSQR-UHFFFAOYSA-N
XLogP18.70
TPSA442.92 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds77
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001980.86
LogP ≤ 518.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen with MolForge

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Related Compounds

2-(2-hydroxyethoxy)ethyl 2-ethylhexanoate
CID 19879658
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid
CID 174815262
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
4-propoxybutyl 2-ethylhexanoate
CID 19804568
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
2-hydroxyethyl 2-propylhexanoate
CID 58491956
2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;phosphane
CID 174518467
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-methylundecanal
CID 86639480

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen?
The IUPAC name of 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen (CID 161253540) is 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen.
What is the SMILES notation for 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen?
The canonical SMILES for 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen is C.CCCCC(C=O)CC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OC.CCCCC(CC)C(=O)OCCOCCOCCO.CCCCC(CC)C(=O)OCCOCCOCCO.CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC.CO.CO.CO.OCCOCCOCCO.[H][H].
What is the InChIKey of 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen?
The InChIKey is VBPCNAHFEGTSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6.2C14H28O5.4C9H18O2.C8H16O.C6H14O4.3CH4O.CH4.H2/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2;2*1-3-5-6-13(4-2)14(16)19-12-11-18-10-9-17-8-7-15;4*1-4-6-7-8(5-2)9(10)11-3;1-3-5-6-8(4-2)7-9;7-1-3-9-5-6-10-4-2-8;3*1-2;;/h19-20H,5-18H2,1-4H3;2*13,15H,3-12H2,1-2H3;4*8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7-8H,1-6H2;3*2H,1H3;1H4;1H.
What are the key properties of 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen?
2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen has a molecular weight of 1980.86 g/mol, XLogP of 18.70, 77 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanal;2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-ethylhexanoate);methane;methanol;tetrakis(methyl 2-ethylhexanoate);molecular hydrogen is sourced from PubChem (CID 161253540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).