5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate

C26H46O4 — CID 91706986

IUPAC5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C26H46O4/c1-4-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-22-26(28)30-24(6-3)20-17-8-5-2/h24H,4-15,17,19-23H2,1-3H3
InChIKeyZGRGYLSBHFIIFL-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.14
Rot. Bonds19

About 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate

5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate (PubChem CID 91706986) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
PubChem CID91706986
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)OC(CC)CCCCC
InChIInChI=1S/C26H46O4/c1-4-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-22-26(28)30-24(6-3)20-17-8-5-2/h24H,4-15,17,19-23H2,1-3H3
InChIKeyZGRGYLSBHFIIFL-UHFFFAOYSA-N
XLogP7.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 169281361
octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
tetradecan-3-yl butanoate
CID 551228
1-O-heptyl 5-O-non-5-yn-3-yl pentanedioate
CID 91707500
1-O-hexyl 5-O-non-5-yn-3-yl pentanedioate
CID 91707495
1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
CID 170657136
dioctan-3-yl butanedioate
CID 22101652

Frequently Asked Questions

What is the IUPAC name of 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate?
The IUPAC name of 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate (CID 91706986) is 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate.
What is the SMILES notation for 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate?
The canonical SMILES for 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate is CCCCCCCCCCC#CCOC(=O)CCCC(=O)OC(CC)CCCCC.
What is the InChIKey of 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate?
The InChIKey is ZGRGYLSBHFIIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-4-7-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-22-26(28)30-24(6-3)20-17-8-5-2/h24H,4-15,17,19-23H2,1-3H3.
What are the key properties of 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate?
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.14, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate is sourced from PubChem (CID 91706986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).