1-O-butyl 6-O-pent-4-enyl hexanedioate

C15H26O4 — CID 91713329

IUPAC1-O-butyl 6-O-pent-4-enyl hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-3-5-9-13-19-15(17)11-8-7-10-14(16)18-12-6-4-2/h3H,1,4-13H2,2H3
InChIKeyNPCNERQMEQKTQO-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds12

About 1-O-butyl 6-O-pent-4-enyl hexanedioate

1-O-butyl 6-O-pent-4-enyl hexanedioate (PubChem CID 91713329) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-butyl 6-O-pent-4-enyl hexanedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-pent-4-enyl hexanedioate
PubChem CID91713329
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-butyl 6-O-pent-4-enyl hexanedioate
SMILESC=CCCCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C15H26O4/c1-3-5-9-13-19-15(17)11-8-7-10-14(16)18-12-6-4-2/h3H,1,4-13H2,2H3
InChIKeyNPCNERQMEQKTQO-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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-pent-4-enyl hexanedioate?
The IUPAC name of 1-O-butyl 6-O-pent-4-enyl hexanedioate (CID 91713329) is 1-O-butyl 6-O-pent-4-enyl hexanedioate.
What is the SMILES notation for 1-O-butyl 6-O-pent-4-enyl hexanedioate?
The canonical SMILES for 1-O-butyl 6-O-pent-4-enyl hexanedioate is C=CCCCOC(=O)CCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 6-O-pent-4-enyl hexanedioate?
The InChIKey is NPCNERQMEQKTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-5-9-13-19-15(17)11-8-7-10-14(16)18-12-6-4-2/h3H,1,4-13H2,2H3.
What are the key properties of 1-O-butyl 6-O-pent-4-enyl hexanedioate?
1-O-butyl 6-O-pent-4-enyl hexanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 12 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-pent-4-enyl hexanedioate is sourced from PubChem (CID 91713329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).