dodecyl 3-methylbut-2-enoate

C17H32O2 — CID 558157

IUPACdodecyl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C=C(C)C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h15H,4-14H2,1-3H3
InChIKeyPKWFSZITQCLHED-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds12

About dodecyl 3-methylbut-2-enoate

dodecyl 3-methylbut-2-enoate (PubChem CID 558157) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is dodecyl 3-methylbut-2-enoate.

Molecular Properties

Compound Namedodecyl 3-methylbut-2-enoate
PubChem CID558157
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Namedodecyl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C=C(C)C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h15H,4-14H2,1-3H3
InChIKeyPKWFSZITQCLHED-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-methylbut-2-enoate?
The IUPAC name of dodecyl 3-methylbut-2-enoate (CID 558157) is dodecyl 3-methylbut-2-enoate.
What is the SMILES notation for dodecyl 3-methylbut-2-enoate?
The canonical SMILES for dodecyl 3-methylbut-2-enoate is CCCCCCCCCCCCOC(=O)C=C(C)C.
What is the InChIKey of dodecyl 3-methylbut-2-enoate?
The InChIKey is PKWFSZITQCLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h15H,4-14H2,1-3H3.
What are the key properties of dodecyl 3-methylbut-2-enoate?
dodecyl 3-methylbut-2-enoate 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 dodecyl 3-methylbut-2-enoate is sourced from PubChem (CID 558157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).