10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol

C24H48O6 — CID 121376570

IUPAC10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)O.OCCCCCCO
InChIInChI=1S/C18H34O4.C6H14O2/c1-3-5-12-16(4-2)15-22-18(21)14-11-9-7-6-8-10-13-17(19)20;7-5-3-1-2-4-6-8/h16H,3-15H2,1-2H3,(H,19,20);7-8H,1-6H2
InChIKeyMTSMXPYRIKDHMB-UHFFFAOYSA-N
MW432.64 g/mol
LogP5.48
Rot. Bonds20

About 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol

10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol (PubChem CID 121376570) has the molecular formula C24H48O6 and a molecular weight of 432.64 g/mol. Its IUPAC name is 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol.

Molecular Properties

Compound Name10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol
PubChem CID121376570
Molecular FormulaC24H48O6
Molecular Weight432.64 g/mol
Exact Mass432.35
IUPAC Name10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)O.OCCCCCCO
InChIInChI=1S/C18H34O4.C6H14O2/c1-3-5-12-16(4-2)15-22-18(21)14-11-9-7-6-8-10-13-17(19)20;7-5-3-1-2-4-6-8/h16H,3-15H2,1-2H3,(H,19,20);7-8H,1-6H2
InChIKeyMTSMXPYRIKDHMB-UHFFFAOYSA-N
XLogP5.48
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid
CID 87122256
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid
CID 121376533
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685

Frequently Asked Questions

What is the IUPAC name of 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol?
The IUPAC name of 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol (CID 121376570) is 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol.
What is the SMILES notation for 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol?
The canonical SMILES for 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol is CCCCC(CC)COC(=O)CCCCCCCCC(=O)O.OCCCCCCO.
What is the InChIKey of 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol?
The InChIKey is MTSMXPYRIKDHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4.C6H14O2/c1-3-5-12-16(4-2)15-22-18(21)14-11-9-7-6-8-10-13-17(19)20;7-5-3-1-2-4-6-8/h16H,3-15H2,1-2H3,(H,19,20);7-8H,1-6H2.
What are the key properties of 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol?
10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol has a molecular weight of 432.64 g/mol, XLogP of 5.48, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol is sourced from PubChem (CID 121376570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).