octyl 2-methylidenehexanoate

C15H28O2 — CID 18628213

IUPACoctyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C15H28O2/c1-4-6-8-9-10-11-13-17-15(16)14(3)12-7-5-2/h3-13H2,1-2H3
InChIKeyWSAMMHWXUZDICY-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.64
Rot. Bonds11

About octyl 2-methylidenehexanoate

octyl 2-methylidenehexanoate (PubChem CID 18628213) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is octyl 2-methylidenehexanoate.

Molecular Properties

Compound Nameoctyl 2-methylidenehexanoate
PubChem CID18628213
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameoctyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C15H28O2/c1-4-6-8-9-10-11-13-17-15(16)14(3)12-7-5-2/h3-13H2,1-2H3
InChIKeyWSAMMHWXUZDICY-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.64
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 octyl 2-methylidenehexanoate?
The IUPAC name of octyl 2-methylidenehexanoate (CID 18628213) is octyl 2-methylidenehexanoate.
What is the SMILES notation for octyl 2-methylidenehexanoate?
The canonical SMILES for octyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-methylidenehexanoate?
The InChIKey is WSAMMHWXUZDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-4-6-8-9-10-11-13-17-15(16)14(3)12-7-5-2/h3-13H2,1-2H3.
What are the key properties of octyl 2-methylidenehexanoate?
octyl 2-methylidenehexanoate has a molecular weight of 240.39 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methylidenehexanoate is sourced from PubChem (CID 18628213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).