3-methylidenehexyl butanoate

C11H20O2 — CID 11252395

IUPAC3-methylidenehexyl butanoate
SMILESC=C(CCC)CCOC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-10(3)8-9-13-11(12)7-5-2/h3-9H2,1-2H3
InChIKeyGFWABUUOWSQFMT-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds7

About 3-methylidenehexyl butanoate

3-methylidenehexyl butanoate (PubChem CID 11252395) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methylidenehexyl butanoate.

Molecular Properties

Compound Name3-methylidenehexyl butanoate
PubChem CID11252395
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-methylidenehexyl butanoate
SMILESC=C(CCC)CCOC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-10(3)8-9-13-11(12)7-5-2/h3-9H2,1-2H3
InChIKeyGFWABUUOWSQFMT-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenehexyl butanoate?
The IUPAC name of 3-methylidenehexyl butanoate (CID 11252395) is 3-methylidenehexyl butanoate.
What is the SMILES notation for 3-methylidenehexyl butanoate?
The canonical SMILES for 3-methylidenehexyl butanoate is C=C(CCC)CCOC(=O)CCC.
What is the InChIKey of 3-methylidenehexyl butanoate?
The InChIKey is GFWABUUOWSQFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-10(3)8-9-13-11(12)7-5-2/h3-9H2,1-2H3.
What are the key properties of 3-methylidenehexyl butanoate?
3-methylidenehexyl butanoate 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 3-methylidenehexyl butanoate is sourced from PubChem (CID 11252395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).