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

C15H26O4 — CID 91694571

IUPAC1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-4-5-11-18-14(16)8-6-7-9-15(17)19-12-10-13(2)3/h2,4-12H2,1,3H3
InChIKeyTVXDZCJYEFIBBU-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds11

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

1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate (PubChem CID 91694571) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate
PubChem CID91694571
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-4-5-11-18-14(16)8-6-7-9-15(17)19-12-10-13(2)3/h2,4-12H2,1,3H3
InChIKeyTVXDZCJYEFIBBU-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
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 6-O-(3-methylbut-3-enyl) hexanedioate?
The IUPAC name of 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate (CID 91694571) is 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate.
What is the SMILES notation for 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The canonical SMILES for 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate is C=C(C)CCOC(=O)CCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The InChIKey is TVXDZCJYEFIBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-5-11-18-14(16)8-6-7-9-15(17)19-12-10-13(2)3/h2,4-12H2,1,3H3.
What are the key properties of 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate?
1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 6-O-(3-methylbut-3-enyl) hexanedioate is sourced from PubChem (CID 91694571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).