6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid

C18H34O9 — CID 141083457

IUPAC6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid
SMILESCCOC(=O)C(CO)(CO)CCCCOCCCCC(CO)(CO)C(=O)O
InChIInChI=1S/C18H34O9/c1-2-27-16(25)18(13-21,14-22)8-4-6-10-26-9-5-3-7-17(11-19,12-20)15(23)24/h19-22H,2-14H2,1H3,(H,23,24)
InChIKeyLBVDSVRGKNUKCO-UHFFFAOYSA-N
MW394.46 g/mol
LogP-0.07
Rot. Bonds17

About 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid

6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid (PubChem CID 141083457) has the molecular formula C18H34O9 and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid.

Molecular Properties

Compound Name6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid
PubChem CID141083457
Molecular FormulaC18H34O9
Molecular Weight394.46 g/mol
Exact Mass394.22
IUPAC Name6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid
SMILESCCOC(=O)C(CO)(CO)CCCCOCCCCC(CO)(CO)C(=O)O
InChIInChI=1S/C18H34O9/c1-2-27-16(25)18(13-21,14-22)8-4-6-10-26-9-5-3-7-17(11-19,12-20)15(23)24/h19-22H,2-14H2,1H3,(H,23,24)
InChIKeyLBVDSVRGKNUKCO-UHFFFAOYSA-N
XLogP-0.07
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate
CID 73055761
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
CID 22001298
ethyl 6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(methylamino)hexanoate
CID 104565496
ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510

Frequently Asked Questions

What is the IUPAC name of 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid?
The IUPAC name of 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid (CID 141083457) is 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid.
What is the SMILES notation for 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid?
The canonical SMILES for 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid is CCOC(=O)C(CO)(CO)CCCCOCCCCC(CO)(CO)C(=O)O.
What is the InChIKey of 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid?
The InChIKey is LBVDSVRGKNUKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O9/c1-2-27-16(25)18(13-21,14-22)8-4-6-10-26-9-5-3-7-17(11-19,12-20)15(23)24/h19-22H,2-14H2,1H3,(H,23,24).
What are the key properties of 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid?
6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid has a molecular weight of 394.46 g/mol, XLogP of -0.07, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid is sourced from PubChem (CID 141083457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).