5-O-hexan-3-yl 1-O-pentadecyl pentanedioate

C26H50O4 — CID 91707732

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

About 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate

5-O-hexan-3-yl 1-O-pentadecyl pentanedioate (PubChem CID 91707732) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate.

Molecular Properties

Compound Name5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
PubChem CID91707732
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)CCC
InChIInChI=1S/C26H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(27)21-19-22-26(28)30-24(6-3)20-5-2/h24H,4-23H2,1-3H3
InChIKeyMGOITTHICNTXJL-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

4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
CID 91708758
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
4-O-(6-ethyloctan-3-yl) 1-O-hexyl butanedioate
CID 91701996
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529

Frequently Asked Questions

What is the IUPAC name of 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate?
The IUPAC name of 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate (CID 91707732) is 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate.
What is the SMILES notation for 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate?
The canonical SMILES for 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate is CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)CCC.
What is the InChIKey of 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate?
The InChIKey is MGOITTHICNTXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(27)21-19-22-26(28)30-24(6-3)20-5-2/h24H,4-23H2,1-3H3.
What are the key properties of 5-O-hexan-3-yl 1-O-pentadecyl pentanedioate?
5-O-hexan-3-yl 1-O-pentadecyl 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-hexan-3-yl 1-O-pentadecyl pentanedioate is sourced from PubChem (CID 91707732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).