10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate

C31H60O5 — CID 91738078

IUPAC10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCOC
InChIInChI=1S/C31H60O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-35-30(32)25-22-19-16-17-20-23-26-31(33)36-29-28-34-2/h3-29H2,1-2H3
InChIKeyBLZPGRBKUKQXTR-UHFFFAOYSA-N
MW512.82 g/mol
LogP9.10
Rot. Bonds29

About 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate

10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate (PubChem CID 91738078) has the molecular formula C31H60O5 and a molecular weight of 512.82 g/mol. Its IUPAC name is 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate.

Molecular Properties

Compound Name10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
PubChem CID91738078
Molecular FormulaC31H60O5
Molecular Weight512.82 g/mol
Exact Mass512.44
IUPAC Name10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCOC
InChIInChI=1S/C31H60O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-35-30(32)25-22-19-16-17-20-23-26-31(33)36-29-28-34-2/h3-29H2,1-2H3
InChIKeyBLZPGRBKUKQXTR-UHFFFAOYSA-N
XLogP9.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 59.10
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-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
heptyl 6-methoxyhexanoate
CID 134561585
2-methoxyethyl octanoate
CID 14009347
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
butyl 8-methoxyoctanoate
CID 155647547
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424
docosyl tridecanoate
CID 141251166
icosyl tricosanoate
CID 168953067

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate?
The IUPAC name of 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate (CID 91738078) is 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate.
What is the SMILES notation for 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate?
The canonical SMILES for 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCOC.
What is the InChIKey of 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate?
The InChIKey is BLZPGRBKUKQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-35-30(32)25-22-19-16-17-20-23-26-31(33)36-29-28-34-2/h3-29H2,1-2H3.
What are the key properties of 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate?
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate has a molecular weight of 512.82 g/mol, XLogP of 9.10, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate is sourced from PubChem (CID 91738078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).