butyl 2-methylidenehexanoate

C11H20O2 — CID 12684707

IUPACbutyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(3)11(12)13-9-7-5-2/h3-9H2,1-2H3
InChIKeyZMRTUMNNCMHKGV-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds7

About butyl 2-methylidenehexanoate

butyl 2-methylidenehexanoate (PubChem CID 12684707) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is butyl 2-methylidenehexanoate.

Molecular Properties

Compound Namebutyl 2-methylidenehexanoate
PubChem CID12684707
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namebutyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCCC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(3)11(12)13-9-7-5-2/h3-9H2,1-2H3
InChIKeyZMRTUMNNCMHKGV-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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 butyl 2-methylidenehexanoate?
The IUPAC name of butyl 2-methylidenehexanoate (CID 12684707) is butyl 2-methylidenehexanoate.
What is the SMILES notation for butyl 2-methylidenehexanoate?
The canonical SMILES for butyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylidenehexanoate?
The InChIKey is ZMRTUMNNCMHKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-8-10(3)11(12)13-9-7-5-2/h3-9H2,1-2H3.
What are the key properties of butyl 2-methylidenehexanoate?
butyl 2-methylidenehexanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidenehexanoate is sourced from PubChem (CID 12684707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).