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

C22H40O4 — CID 91713352

IUPAC6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-10-17-25-21(23)14-8-9-15-22(24)26-18-16-20(4)13-11-12-19(2)3/h12,20H,5-11,13-18H2,1-4H3
InChIKeyBJWHYGMLVLNTDB-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.99
Rot. Bonds16

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

6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate (PubChem CID 91713352) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate.

Molecular Properties

Compound Name6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate
PubChem CID91713352
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-10-17-25-21(23)14-8-9-15-22(24)26-18-16-20(4)13-11-12-19(2)3/h12,20H,5-11,13-18H2,1-4H3
InChIKeyBJWHYGMLVLNTDB-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate?
The IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate (CID 91713352) is 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate.
What is the SMILES notation for 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate?
The canonical SMILES for 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate is CCCCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate?
The InChIKey is BJWHYGMLVLNTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-6-7-10-17-25-21(23)14-8-9-15-22(24)26-18-16-20(4)13-11-12-19(2)3/h12,20H,5-11,13-18H2,1-4H3.
What are the key properties of 6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate?
6-O-(3,7-dimethyloct-6-enyl) 1-O-hexyl hexanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.99, 16 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-hexyl hexanedioate is sourced from PubChem (CID 91713352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).