1-O-methyl 6-O-octadecyl hexanedioate

C25H48O4 — CID 91718016

IUPAC1-O-methyl 6-O-octadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC
InChIInChI=1S/C25H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-29-25(27)22-19-18-21-24(26)28-2/h3-23H2,1-2H3
InChIKeyQWHHSYLAHXDPHV-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.52
Rot. Bonds22

About 1-O-methyl 6-O-octadecyl hexanedioate

1-O-methyl 6-O-octadecyl hexanedioate (PubChem CID 91718016) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-O-methyl 6-O-octadecyl hexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-octadecyl hexanedioate
PubChem CID91718016
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1-O-methyl 6-O-octadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC
InChIInChI=1S/C25H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-29-25(27)22-19-18-21-24(26)28-2/h3-23H2,1-2H3
InChIKeyQWHHSYLAHXDPHV-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-butyl 1-O-methyl decanedioate
CID 22057000
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-octadecyl hexanedioate?
The IUPAC name of 1-O-methyl 6-O-octadecyl hexanedioate (CID 91718016) is 1-O-methyl 6-O-octadecyl hexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-octadecyl hexanedioate?
The canonical SMILES for 1-O-methyl 6-O-octadecyl hexanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC.
What is the InChIKey of 1-O-methyl 6-O-octadecyl hexanedioate?
The InChIKey is QWHHSYLAHXDPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-29-25(27)22-19-18-21-24(26)28-2/h3-23H2,1-2H3.
What are the key properties of 1-O-methyl 6-O-octadecyl hexanedioate?
1-O-methyl 6-O-octadecyl hexanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-octadecyl hexanedioate is sourced from PubChem (CID 91718016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).