butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid

C18H36O6 — CID 121376533

IUPACbutane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid
SMILESCC(O)CCO.CCCCC(CC)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O4.C4H10O2/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16;1-4(6)2-3-5/h12H,3-11H2,1-2H3,(H,15,16);4-6H,2-3H2,1H3
InChIKeyQGAKVRJTJHXKCE-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.14
Rot. Bonds13

About butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid

butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid (PubChem CID 121376533) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Namebutane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid
PubChem CID121376533
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Namebutane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid
SMILESCC(O)CCO.CCCCC(CC)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O4.C4H10O2/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16;1-4(6)2-3-5/h12H,3-11H2,1-2H3,(H,15,16);4-6H,2-3H2,1H3
InChIKeyQGAKVRJTJHXKCE-UHFFFAOYSA-N
XLogP3.14
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.14
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

10-(2-ethylhexoxy)-10-oxodecanoic acid;hexane-1,6-diol
CID 121376570
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
6-(2-ethyl-6-hydroxyhexoxy)-6-oxohexanoic acid
CID 87122256
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid?
The IUPAC name of butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid (CID 121376533) is butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid.
What is the SMILES notation for butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid?
The canonical SMILES for butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid is CC(O)CCO.CCCCC(CC)COC(=O)CCCCC(=O)O.
What is the InChIKey of butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid?
The InChIKey is QGAKVRJTJHXKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C4H10O2/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16;1-4(6)2-3-5/h12H,3-11H2,1-2H3,(H,15,16);4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid?
butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid has a molecular weight of 348.48 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;6-(2-ethylhexoxy)-6-oxohexanoic acid is sourced from PubChem (CID 121376533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).