1-O-heptadecyl 5-O-propan-2-yl pentanedioate

C25H48O4 — CID 91705493

IUPAC1-O-heptadecyl 5-O-propan-2-yl pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)C
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24(26)20-19-21-25(27)29-23(2)3/h23H,4-22H2,1-3H3
InChIKeyNDALRAPJOHKPCF-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.52
Rot. Bonds21

About 1-O-heptadecyl 5-O-propan-2-yl pentanedioate

1-O-heptadecyl 5-O-propan-2-yl pentanedioate (PubChem CID 91705493) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-O-heptadecyl 5-O-propan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 5-O-propan-2-yl pentanedioate
PubChem CID91705493
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1-O-heptadecyl 5-O-propan-2-yl pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)C
InChIInChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24(26)20-19-21-25(27)29-23(2)3/h23H,4-22H2,1-3H3
InChIKeyNDALRAPJOHKPCF-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.52
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

hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
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
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
propan-2-yl undecanoate
CID 3016538
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 5-O-propan-2-yl pentanedioate?
The IUPAC name of 1-O-heptadecyl 5-O-propan-2-yl pentanedioate (CID 91705493) is 1-O-heptadecyl 5-O-propan-2-yl pentanedioate.
What is the SMILES notation for 1-O-heptadecyl 5-O-propan-2-yl pentanedioate?
The canonical SMILES for 1-O-heptadecyl 5-O-propan-2-yl pentanedioate is CCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)C.
What is the InChIKey of 1-O-heptadecyl 5-O-propan-2-yl pentanedioate?
The InChIKey is NDALRAPJOHKPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24(26)20-19-21-25(27)29-23(2)3/h23H,4-22H2,1-3H3.
What are the key properties of 1-O-heptadecyl 5-O-propan-2-yl pentanedioate?
1-O-heptadecyl 5-O-propan-2-yl pentanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.52, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 5-O-propan-2-yl pentanedioate is sourced from PubChem (CID 91705493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).