dodecyl 2-methylprop-2-enoate

C16H30O2 — CID 8906

IUPACdodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3
InChIKeyGMSCBRSQMRDRCD-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds12

About dodecyl 2-methylprop-2-enoate

dodecyl 2-methylprop-2-enoate (PubChem CID 8906) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate
PubChem CID8906
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namedodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3
InChIKeyGMSCBRSQMRDRCD-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
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 2-methylprop-2-enoate?
The IUPAC name of dodecyl 2-methylprop-2-enoate (CID 8906) is dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for dodecyl 2-methylprop-2-enoate?
The canonical SMILES for dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-methylprop-2-enoate?
The InChIKey is GMSCBRSQMRDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3.
What are the key properties of dodecyl 2-methylprop-2-enoate?
dodecyl 2-methylprop-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 8906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).