5-O-heptan-2-yl 1-O-tetradecyl pentanedioate

C26H50O4 — CID 91707759

IUPAC5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C26H50O4/c1-4-6-8-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-22-26(28)30-24(3)20-17-7-5-2/h24H,4-23H2,1-3H3
InChIKeyXBBPLGOUYFWSTG-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.91
Rot. Bonds22

About 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate

5-O-heptan-2-yl 1-O-tetradecyl pentanedioate (PubChem CID 91707759) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
PubChem CID91707759
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)CCCCC
InChIInChI=1S/C26H50O4/c1-4-6-8-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-22-26(28)30-24(3)20-17-7-5-2/h24H,4-23H2,1-3H3
InChIKeyXBBPLGOUYFWSTG-UHFFFAOYSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.91
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-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-hexanoyloxyhexyl hexanoate
CID 102240365
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
5-O-heptan-2-yl 1-O-(4-methylpentyl) pentanedioate
CID 91706913
dioctan-2-yl pentanedioate
CID 71404705

Frequently Asked Questions

What is the IUPAC name of 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate?
The IUPAC name of 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate (CID 91707759) is 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)CCCCC.
What is the InChIKey of 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate?
The InChIKey is XBBPLGOUYFWSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-6-8-9-10-11-12-13-14-15-16-18-23-29-25(27)21-19-22-26(28)30-24(3)20-17-7-5-2/h24H,4-23H2,1-3H3.
What are the key properties of 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate?
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.91, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptan-2-yl 1-O-tetradecyl pentanedioate is sourced from PubChem (CID 91707759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).