6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate

C19H34O4 — CID 91694576

IUPAC6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-11-15-22-18(20)12-9-10-13-19(21)23-16-14-17(2)3/h2,4-16H2,1,3H3
InChIKeyXZTFAMYRMAZKPY-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds15

About 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate

6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate (PubChem CID 91694576) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate
PubChem CID91694576
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-11-15-22-18(20)12-9-10-13-19(21)23-16-14-17(2)3/h2,4-16H2,1,3H3
InChIKeyXZTFAMYRMAZKPY-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
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-methylbut-3-enyl) 1-O-octyl hexanedioate?
The IUPAC name of 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate (CID 91694576) is 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate is C=C(C)CCOC(=O)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate?
The InChIKey is XZTFAMYRMAZKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-11-15-22-18(20)12-9-10-13-19(21)23-16-14-17(2)3/h2,4-16H2,1,3H3.
What are the key properties of 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate?
6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3-methylbut-3-enyl) 1-O-octyl hexanedioate is sourced from PubChem (CID 91694576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).