3-methylbut-2-enyl dodecanoate

C17H32O2 — CID 10890892

IUPAC3-methylbut-2-enyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h14H,4-13,15H2,1-3H3
InChIKeyRTJVRJJMJDDBKG-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds12

About 3-methylbut-2-enyl dodecanoate

3-methylbut-2-enyl dodecanoate (PubChem CID 10890892) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-methylbut-2-enyl dodecanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl dodecanoate
PubChem CID10890892
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name3-methylbut-2-enyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h14H,4-13,15H2,1-3H3
InChIKeyRTJVRJJMJDDBKG-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methylbut-2-enyl dodecanoate?
The IUPAC name of 3-methylbut-2-enyl dodecanoate (CID 10890892) is 3-methylbut-2-enyl dodecanoate.
What is the SMILES notation for 3-methylbut-2-enyl dodecanoate?
The canonical SMILES for 3-methylbut-2-enyl dodecanoate is CCCCCCCCCCCC(=O)OCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl dodecanoate?
The InChIKey is RTJVRJJMJDDBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h14H,4-13,15H2,1-3H3.
What are the key properties of 3-methylbut-2-enyl dodecanoate?
3-methylbut-2-enyl dodecanoate has a molecular weight of 268.44 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl dodecanoate is sourced from PubChem (CID 10890892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).