ethyl 2-methylidenetridec-12-enoate

C16H28O2 — CID 138973995

IUPACethyl 2-methylidenetridec-12-enoate
SMILESC=CCCCCCCCCCC(=C)C(=O)OCC
InChIInChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15(3)16(17)18-5-2/h4H,1,3,5-14H2,2H3
InChIKeyVHVDQNXDTAEZAK-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.80
Rot. Bonds12

About ethyl 2-methylidenetridec-12-enoate

ethyl 2-methylidenetridec-12-enoate (PubChem CID 138973995) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethyl 2-methylidenetridec-12-enoate.

Molecular Properties

Compound Nameethyl 2-methylidenetridec-12-enoate
PubChem CID138973995
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethyl 2-methylidenetridec-12-enoate
SMILESC=CCCCCCCCCCC(=C)C(=O)OCC
InChIInChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15(3)16(17)18-5-2/h4H,1,3,5-14H2,2H3
InChIKeyVHVDQNXDTAEZAK-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.80
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidenetridec-12-enoate?
The IUPAC name of ethyl 2-methylidenetridec-12-enoate (CID 138973995) is ethyl 2-methylidenetridec-12-enoate.
What is the SMILES notation for ethyl 2-methylidenetridec-12-enoate?
The canonical SMILES for ethyl 2-methylidenetridec-12-enoate is C=CCCCCCCCCCC(=C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidenetridec-12-enoate?
The InChIKey is VHVDQNXDTAEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-6-7-8-9-10-11-12-13-14-15(3)16(17)18-5-2/h4H,1,3,5-14H2,2H3.
What are the key properties of ethyl 2-methylidenetridec-12-enoate?
ethyl 2-methylidenetridec-12-enoate has a molecular weight of 252.40 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenetridec-12-enoate is sourced from PubChem (CID 138973995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).