bis(hexoxymethyl) octanedioate

C22H42O6 — CID 174461943

IUPACbis(hexoxymethyl) octanedioate
SMILESCCCCCCOCOC(=O)CCCCCCC(=O)OCOCCCCCC
InChIInChI=1S/C22H42O6/c1-3-5-7-13-17-25-19-27-21(23)15-11-9-10-12-16-22(24)28-20-26-18-14-8-6-4-2/h3-20H2,1-2H3
InChIKeyWTCUMSPDMUWPTJ-UHFFFAOYSA-N
MW402.57 g/mol
LogP5.52
Rot. Bonds21

About bis(hexoxymethyl) octanedioate

bis(hexoxymethyl) octanedioate (PubChem CID 174461943) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is bis(hexoxymethyl) octanedioate.

Molecular Properties

Compound Namebis(hexoxymethyl) octanedioate
PubChem CID174461943
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namebis(hexoxymethyl) octanedioate
SMILESCCCCCCOCOC(=O)CCCCCCC(=O)OCOCCCCCC
InChIInChI=1S/C22H42O6/c1-3-5-7-13-17-25-19-27-21(23)15-11-9-10-12-16-22(24)28-20-26-18-14-8-6-4-2/h3-20H2,1-2H3
InChIKeyWTCUMSPDMUWPTJ-UHFFFAOYSA-N
XLogP5.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(hexoxymethoxy)-6-oxohexanoic acid
CID 174474614
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-dodecoxyethyl octadecanoate
CID 23042460
ethoxymethyl heptanoate
CID 87360717
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
dipentyl pentadecanedioate
CID 87116442

Frequently Asked Questions

What is the IUPAC name of bis(hexoxymethyl) octanedioate?
The IUPAC name of bis(hexoxymethyl) octanedioate (CID 174461943) is bis(hexoxymethyl) octanedioate.
What is the SMILES notation for bis(hexoxymethyl) octanedioate?
The canonical SMILES for bis(hexoxymethyl) octanedioate is CCCCCCOCOC(=O)CCCCCCC(=O)OCOCCCCCC.
What is the InChIKey of bis(hexoxymethyl) octanedioate?
The InChIKey is WTCUMSPDMUWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-3-5-7-13-17-25-19-27-21(23)15-11-9-10-12-16-22(24)28-20-26-18-14-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of bis(hexoxymethyl) octanedioate?
bis(hexoxymethyl) octanedioate has a molecular weight of 402.57 g/mol, XLogP of 5.52, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexoxymethyl) octanedioate is sourced from PubChem (CID 174461943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).