1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate

C21H40O5 — CID 91702817

IUPAC1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C21H40O5/c1-4-6-8-10-13-19(14-12-17-24-3)26-21(23)16-15-20(22)25-18-11-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyDXMWDMIHGJGJCG-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.20
Rot. Bonds18

About 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate

1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate (PubChem CID 91702817) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
PubChem CID91702817
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C21H40O5/c1-4-6-8-10-13-19(14-12-17-24-3)26-21(23)16-15-20(22)25-18-11-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyDXMWDMIHGJGJCG-UHFFFAOYSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
CID 91732664
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate?
The IUPAC name of 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate (CID 91702817) is 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate?
The canonical SMILES for 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate is CCCCCCOC(=O)CCC(=O)OC(CCCCCC)CCCOC.
What is the InChIKey of 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate?
The InChIKey is DXMWDMIHGJGJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-4-6-8-10-13-19(14-12-17-24-3)26-21(23)16-15-20(22)25-18-11-9-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate?
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate has a molecular weight of 372.55 g/mol, XLogP of 5.20, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate is sourced from PubChem (CID 91702817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).