1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate

C14H22O4 — CID 91695107

IUPAC1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C14H22O4/c1-4-5-10-17-13(15)7-6-8-14(16)18-11-9-12(2)3/h4,9H,1,5-8,10-11H2,2-3H3
InChIKeyCQOQSTBUDJIDNA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds9

About 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91695107) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91695107
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C14H22O4/c1-4-5-10-17-13(15)7-6-8-14(16)18-11-9-12(2)3/h4,9H,1,5-8,10-11H2,2-3H3
InChIKeyCQOQSTBUDJIDNA-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
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-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91695107) is 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate is C=CCCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is CQOQSTBUDJIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-10-17-13(15)7-6-8-14(16)18-11-9-12(2)3/h4,9H,1,5-8,10-11H2,2-3H3.
What are the key properties of 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 5-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91695107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).