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

C22H40O4 — CID 91706448

IUPAC1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-18-25-21(23)15-14-16-22(24)26-19-17-20(2)3/h17H,4-16,18-19H2,1-3H3
InChIKeyJFIIRXXNZDZCDQ-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds17

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

1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91706448) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91706448
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-18-25-21(23)15-14-16-22(24)26-19-17-20(2)3/h17H,4-16,18-19H2,1-3H3
InChIKeyJFIIRXXNZDZCDQ-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91706448) is 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is JFIIRXXNZDZCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-18-25-21(23)15-14-16-22(24)26-19-17-20(2)3/h17H,4-16,18-19H2,1-3H3.
What are the key properties of 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91706448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).