1-O-hexyl 5-O-undecyl pentanedioate

C22H42O4 — CID 91705535

IUPAC1-O-hexyl 5-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-13-15-20-26-22(24)18-16-17-21(23)25-19-14-8-6-4-2/h3-20H2,1-2H3
InChIKeyPLBFXBHEAUUCNM-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.35
Rot. Bonds19

About 1-O-hexyl 5-O-undecyl pentanedioate

1-O-hexyl 5-O-undecyl pentanedioate (PubChem CID 91705535) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-O-hexyl 5-O-undecyl pentanedioate.

Molecular Properties

Compound Name1-O-hexyl 5-O-undecyl pentanedioate
PubChem CID91705535
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name1-O-hexyl 5-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCC
InChIInChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-13-15-20-26-22(24)18-16-17-21(23)25-19-14-8-6-4-2/h3-20H2,1-2H3
InChIKeyPLBFXBHEAUUCNM-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.35
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

5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310
dodecyl undecanoate
CID 56935973
tetradecyl hexadecanoate;tetradecyl icosanoate;tetradecyl octadecanoate;tetradecyl tetradecanoate
CID 175691785
dioctyl dodecanedioate
CID 3016341
heptadecyl hentriacontanoate
CID 168953452
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 5-O-undecyl pentanedioate?
The IUPAC name of 1-O-hexyl 5-O-undecyl pentanedioate (CID 91705535) is 1-O-hexyl 5-O-undecyl pentanedioate.
What is the SMILES notation for 1-O-hexyl 5-O-undecyl pentanedioate?
The canonical SMILES for 1-O-hexyl 5-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 5-O-undecyl pentanedioate?
The InChIKey is PLBFXBHEAUUCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-13-15-20-26-22(24)18-16-17-21(23)25-19-14-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 1-O-hexyl 5-O-undecyl pentanedioate?
1-O-hexyl 5-O-undecyl pentanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.35, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 5-O-undecyl pentanedioate is sourced from PubChem (CID 91705535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).