5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate

C26H50O4 — CID 23529551

IUPAC5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate
SMILESCCCCCCCOC(=O)C(C)CC(CC)(CCCCC)C(=O)OCCCCCC
InChIInChI=1S/C26H50O4/c1-6-10-13-15-18-20-29-24(27)23(5)22-26(9-4,19-16-12-8-3)25(28)30-21-17-14-11-7-2/h23H,6-22H2,1-5H3
InChIKeyJVMAFPHNJVVNEA-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.63
Rot. Bonds20

About 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate

5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate (PubChem CID 23529551) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate.

Molecular Properties

Compound Name5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate
PubChem CID23529551
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate
SMILESCCCCCCCOC(=O)C(C)CC(CC)(CCCCC)C(=O)OCCCCCC
InChIInChI=1S/C26H50O4/c1-6-10-13-15-18-20-29-24(27)23(5)22-26(9-4,19-16-12-8-3)25(28)30-21-17-14-11-7-2/h23H,6-22H2,1-5H3
InChIKeyJVMAFPHNJVVNEA-UHFFFAOYSA-N
XLogP7.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.63
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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Frequently Asked Questions

What is the IUPAC name of 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate?
The IUPAC name of 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate (CID 23529551) is 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate.
What is the SMILES notation for 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate?
The canonical SMILES for 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate is CCCCCCCOC(=O)C(C)CC(CC)(CCCCC)C(=O)OCCCCCC.
What is the InChIKey of 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate?
The InChIKey is JVMAFPHNJVVNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-6-10-13-15-18-20-29-24(27)23(5)22-26(9-4,19-16-12-8-3)25(28)30-21-17-14-11-7-2/h23H,6-22H2,1-5H3.
What are the key properties of 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate?
5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.63, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptyl 1-O-hexyl 2-ethyl-4-methyl-2-pentylpentanedioate is sourced from PubChem (CID 23529551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).