methyl 2-but-1-enylidenedodecanoate

C17H30O2 — CID 134995100

IUPACmethyl 2-but-1-enylidenedodecanoate
SMILESCCC=C=C(CCCCCCCCCC)C(=O)OC
InChIInChI=1S/C17H30O2/c1-4-6-8-9-10-11-12-13-15-16(14-7-5-2)17(18)19-3/h7H,4-6,8-13,15H2,1-3H3
InChIKeyCKEAGBUQNUDBKQ-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.18
Rot. Bonds11

About methyl 2-but-1-enylidenedodecanoate

methyl 2-but-1-enylidenedodecanoate (PubChem CID 134995100) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is methyl 2-but-1-enylidenedodecanoate.

Molecular Properties

Compound Namemethyl 2-but-1-enylidenedodecanoate
PubChem CID134995100
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Namemethyl 2-but-1-enylidenedodecanoate
SMILESCCC=C=C(CCCCCCCCCC)C(=O)OC
InChIInChI=1S/C17H30O2/c1-4-6-8-9-10-11-12-13-15-16(14-7-5-2)17(18)19-3/h7H,4-6,8-13,15H2,1-3H3
InChIKeyCKEAGBUQNUDBKQ-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.18
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 methyl 2-but-1-enylidenedodecanoate?
The IUPAC name of methyl 2-but-1-enylidenedodecanoate (CID 134995100) is methyl 2-but-1-enylidenedodecanoate.
What is the SMILES notation for methyl 2-but-1-enylidenedodecanoate?
The canonical SMILES for methyl 2-but-1-enylidenedodecanoate is CCC=C=C(CCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-but-1-enylidenedodecanoate?
The InChIKey is CKEAGBUQNUDBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-6-8-9-10-11-12-13-15-16(14-7-5-2)17(18)19-3/h7H,4-6,8-13,15H2,1-3H3.
What are the key properties of methyl 2-but-1-enylidenedodecanoate?
methyl 2-but-1-enylidenedodecanoate has a molecular weight of 266.42 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-1-enylidenedodecanoate is sourced from PubChem (CID 134995100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).