6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate

C19H34O4 — CID 91713354

IUPAC6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C19H34O4/c1-5-14-22-18(20)11-6-7-12-19(21)23-15-13-17(4)10-8-9-16(2)3/h9,17H,5-8,10-15H2,1-4H3
InChIKeyJGZDRQVWOPDJRK-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds13

About 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate

6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate (PubChem CID 91713354) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate.

Molecular Properties

Compound Name6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate
PubChem CID91713354
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C19H34O4/c1-5-14-22-18(20)11-6-7-12-19(21)23-15-13-17(4)10-8-9-16(2)3/h9,17H,5-8,10-15H2,1-4H3
InChIKeyJGZDRQVWOPDJRK-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate?
The IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate (CID 91713354) is 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate.
What is the SMILES notation for 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate?
The canonical SMILES for 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate is CCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate?
The InChIKey is JGZDRQVWOPDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-14-22-18(20)11-6-7-12-19(21)23-15-13-17(4)10-8-9-16(2)3/h9,17H,5-8,10-15H2,1-4H3.
What are the key properties of 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate?
6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3,7-dimethyloct-6-enyl) 1-O-propyl hexanedioate is sourced from PubChem (CID 91713354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).