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

C24H46O5 — CID 91701733

IUPAC4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C24H46O5/c1-4-6-8-10-11-12-14-21-28-23(25)18-19-24(26)29-22(17-15-20-27-3)16-13-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyZXDCXRLMWXIWNC-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.37
Rot. Bonds21

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

4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate (PubChem CID 91701733) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
PubChem CID91701733
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OC(CCCCCC)CCCOC
InChIInChI=1S/C24H46O5/c1-4-6-8-10-11-12-14-21-28-23(25)18-19-24(26)29-22(17-15-20-27-3)16-13-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyZXDCXRLMWXIWNC-UHFFFAOYSA-N
XLogP6.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.37
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

1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
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 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate?
The IUPAC name of 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate (CID 91701733) is 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate is CCCCCCCCCOC(=O)CCC(=O)OC(CCCCCC)CCCOC.
What is the InChIKey of 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate?
The InChIKey is ZXDCXRLMWXIWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-4-6-8-10-11-12-14-21-28-23(25)18-19-24(26)29-22(17-15-20-27-3)16-13-9-7-5-2/h22H,4-21H2,1-3H3.
What are the key properties of 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate?
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate has a molecular weight of 414.63 g/mol, XLogP of 6.37, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate is sourced from PubChem (CID 91701733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).