1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate

C30H58O4 — CID 91707772

IUPAC1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(CCC)CCC
InChIInChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-29(31)24-21-25-30(32)34-27-28(22-5-2)23-6-3/h28H,4-27H2,1-3H3
InChIKeyJTDBRMMKQVGWSR-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.33
Rot. Bonds26

About 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate

1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate (PubChem CID 91707772) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate
PubChem CID91707772
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(CCC)CCC
InChIInChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-29(31)24-21-25-30(32)34-27-28(22-5-2)23-6-3/h28H,4-27H2,1-3H3
InChIKeyJTDBRMMKQVGWSR-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.33
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

1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
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

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate?
The IUPAC name of 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate (CID 91707772) is 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate.
What is the SMILES notation for 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate?
The canonical SMILES for 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate is CCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(CCC)CCC.
What is the InChIKey of 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate?
The InChIKey is JTDBRMMKQVGWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-29(31)24-21-25-30(32)34-27-28(22-5-2)23-6-3/h28H,4-27H2,1-3H3.
What are the key properties of 1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate?
1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate has a molecular weight of 482.79 g/mol, XLogP of 9.33, 26 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-(2-propylpentyl) pentanedioate is sourced from PubChem (CID 91707772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).