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

C25H48O5 — CID 91708551

IUPAC5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C25H48O5/c1-4-6-8-10-11-12-14-22-29-24(26)19-15-20-25(27)30-23(18-16-21-28-3)17-13-9-7-5-2/h23H,4-22H2,1-3H3
InChIKeyXSBBMQNFVYTHED-UHFFFAOYSA-N
MW428.65 g/mol
LogP6.76
Rot. Bonds22

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

5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate (PubChem CID 91708551) has the molecular formula C25H48O5 and a molecular weight of 428.65 g/mol. Its IUPAC name is 5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
PubChem CID91708551
Molecular FormulaC25H48O5
Molecular Weight428.65 g/mol
Exact Mass428.35
IUPAC Name5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C25H48O5/c1-4-6-8-10-11-12-14-22-29-24(26)19-15-20-25(27)30-23(18-16-21-28-3)17-13-9-7-5-2/h23H,4-22H2,1-3H3
InChIKeyXSBBMQNFVYTHED-UHFFFAOYSA-N
XLogP6.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.76
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-undecyl pentanedioate
CID 91708643
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-nonyl pentanedioate?
The IUPAC name of 5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate (CID 91708551) is 5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OC(CCCCCC)CCCOC.
What is the InChIKey of 5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate?
The InChIKey is XSBBMQNFVYTHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O5/c1-4-6-8-10-11-12-14-22-29-24(26)19-15-20-25(27)30-23(18-16-21-28-3)17-13-9-7-5-2/h23H,4-22H2,1-3H3.
What are the key properties of 5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate?
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate has a molecular weight of 428.65 g/mol, XLogP of 6.76, 22 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-nonyl pentanedioate is sourced from PubChem (CID 91708551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).