5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate

C32H62O4 — CID 91707745

IUPAC5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C32H62O4/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-35-31(33)24-23-25-32(34)36-30(8-4)27-26-29(6-2)7-3/h29-30H,5-28H2,1-4H3
InChIKeyOCMXLWZXSMKZMV-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.11
Rot. Bonds27

About 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate

5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate (PubChem CID 91707745) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate.

Molecular Properties

Compound Name5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate
PubChem CID91707745
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C32H62O4/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-35-31(33)24-23-25-32(34)36-30(8-4)27-26-29(6-2)7-3/h29-30H,5-28H2,1-4H3
InChIKeyOCMXLWZXSMKZMV-UHFFFAOYSA-N
XLogP10.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.11
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

Octyldodecyl Stearoyl Stearate
CID 174782
Dioctyldodecyl Adipate
CID 3020369
Bis(2-ethylhexyl) glutarate
CID 89482
Dihexyldecyl Adipate
CID 93706
Diisostearyl Glutarate
CID 22287872
Octyldodecyl Octyldodecanoate
CID 22496690
Diheptylundecyl Adipate
CID 53660660
Hexyldecyl Hexyldecanoate
CID 87337783
Isocetyl stearoyl stearate
CID 44154196
Glutaric acid, di(2-propylpentyl) ester
CID 91706098
Isostearyl stearoyl stearate
CID 22939783
Pentanedioic acid, 1,5-diisodecyl ester
CID 62848

Frequently Asked Questions

What is the IUPAC name of 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate?
The IUPAC name of 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate (CID 91707745) is 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate.
What is the SMILES notation for 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate?
The canonical SMILES for 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate is CCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(CC)CCC(CC)CC.
What is the InChIKey of 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate?
The InChIKey is OCMXLWZXSMKZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-35-31(33)24-23-25-32(34)36-30(8-4)27-26-29(6-2)7-3/h29-30H,5-28H2,1-4H3.
What are the key properties of 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate?
5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate has a molecular weight of 510.84 g/mol, XLogP of 10.11, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(6-ethyloctan-3-yl) 1-O-heptadecyl pentanedioate is sourced from PubChem (CID 91707745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).