ethyl 2-methylidenehexadecanoate

C19H36O2 — CID 10913493

IUPACethyl 2-methylidenehexadecanoate
SMILESC=C(CCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)19(20)21-5-2/h3-17H2,1-2H3
InChIKeySCLXYAZOMHQHHX-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds15

About ethyl 2-methylidenehexadecanoate

ethyl 2-methylidenehexadecanoate (PubChem CID 10913493) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is ethyl 2-methylidenehexadecanoate.

Molecular Properties

Compound Nameethyl 2-methylidenehexadecanoate
PubChem CID10913493
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Nameethyl 2-methylidenehexadecanoate
SMILESC=C(CCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)19(20)21-5-2/h3-17H2,1-2H3
InChIKeySCLXYAZOMHQHHX-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
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 ethyl 2-methylidenehexadecanoate?
The IUPAC name of ethyl 2-methylidenehexadecanoate (CID 10913493) is ethyl 2-methylidenehexadecanoate.
What is the SMILES notation for ethyl 2-methylidenehexadecanoate?
The canonical SMILES for ethyl 2-methylidenehexadecanoate is C=C(CCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidenehexadecanoate?
The InChIKey is SCLXYAZOMHQHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)19(20)21-5-2/h3-17H2,1-2H3.
What are the key properties of ethyl 2-methylidenehexadecanoate?
ethyl 2-methylidenehexadecanoate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenehexadecanoate is sourced from PubChem (CID 10913493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).