1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate

C15H26O4 — CID 91701830

IUPAC1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C15H26O4/c1-5-6-7-8-11-18-14(16)9-10-15(17)19-13(4)12(2)3/h5,12-13H,1,6-11H2,2-4H3
InChIKeyACWRYCMWIJZJKN-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.25
Rot. Bonds10

About 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate

1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate (PubChem CID 91701830) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate
PubChem CID91701830
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C15H26O4/c1-5-6-7-8-11-18-14(16)9-10-15(17)19-13(4)12(2)3/h5,12-13H,1,6-11H2,2-4H3
InChIKeyACWRYCMWIJZJKN-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.25
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-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate (CID 91701830) is 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate is C=CCCCCOC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The InChIKey is ACWRYCMWIJZJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-6-7-8-11-18-14(16)9-10-15(17)19-13(4)12(2)3/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hex-5-enyl 4-O-(3-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 91701830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).