5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate

C27H52O5 — CID 91708643

IUPAC5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C27H52O5/c1-4-6-8-10-11-12-13-14-16-24-31-26(28)21-17-22-27(29)32-25(20-18-23-30-3)19-15-9-7-5-2/h25H,4-24H2,1-3H3
InChIKeyYLZDEFKZGHTZMZ-UHFFFAOYSA-N
MW456.71 g/mol
LogP7.54
Rot. Bonds24

About 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate

5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate (PubChem CID 91708643) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
PubChem CID91708643
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C27H52O5/c1-4-6-8-10-11-12-13-14-16-24-31-26(28)21-17-22-27(29)32-25(20-18-23-30-3)19-15-9-7-5-2/h25H,4-24H2,1-3H3
InChIKeyYLZDEFKZGHTZMZ-UHFFFAOYSA-N
XLogP7.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.54
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

5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
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
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate (CID 91708643) is 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OC(CCCCCC)CCCOC.
What is the InChIKey of 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate?
The InChIKey is YLZDEFKZGHTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c1-4-6-8-10-11-12-13-14-16-24-31-26(28)21-17-22-27(29)32-25(20-18-23-30-3)19-15-9-7-5-2/h25H,4-24H2,1-3H3.
What are the key properties of 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate?
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate has a molecular weight of 456.71 g/mol, XLogP of 7.54, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate is sourced from PubChem (CID 91708643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).