1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate

C19H34O4 — CID 91728751

IUPAC1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C19H34O4/c1-4-5-15-22-18(20)12-10-8-6-7-9-11-13-19(21)23-16-14-17(2)3/h14H,4-13,15-16H2,1-3H3
InChIKeyBACNIACDBAYFEW-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds14

About 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate

1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate (PubChem CID 91728751) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate
PubChem CID91728751
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C19H34O4/c1-4-5-15-22-18(20)12-10-8-6-7-9-11-13-19(21)23-16-14-17(2)3/h14H,4-13,15-16H2,1-3H3
InChIKeyBACNIACDBAYFEW-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
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 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate?
The IUPAC name of 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate (CID 91728751) is 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate?
The canonical SMILES for 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate?
The InChIKey is BACNIACDBAYFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-15-22-18(20)12-10-8-6-7-9-11-13-19(21)23-16-14-17(2)3/h14H,4-13,15-16H2,1-3H3.
What are the key properties of 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate?
1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-(3-methylbut-2-enyl) decanedioate is sourced from PubChem (CID 91728751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).