Butyl 6-hydroxy-2-methylidenehexanoate

C11H20O3 — CID 18544583

IUPACbutyl 6-hydroxy-2-methylidenehexanoate
SMILESCCCCOC(=O)C(=C)CCCCO
InChIInChI=1S/C11H20O3/c1-3-4-9-14-11(13)10(2)7-5-6-8-12/h12H,2-9H2,1H3
InChIKeyIJFQHMXXGIMXEM-UHFFFAOYSA-N
MW200.27 g/mol
LogP2.30
Rot. Bonds9

About Butyl 6-hydroxy-2-methylidenehexanoate

Butyl 6-hydroxy-2-methylidenehexanoate (PubChem CID 18544583) has the molecular formula C11H20O3 and a molecular weight of 200.27 g/mol. Its IUPAC name is butyl 6-hydroxy-2-methylidenehexanoate.

Molecular Properties

Compound NameButyl 6-hydroxy-2-methylidenehexanoate
PubChem CID18544583
Molecular FormulaC11H20O3
Molecular Weight200.27 g/mol
Exact Mass200.14
IUPAC Namebutyl 6-hydroxy-2-methylidenehexanoate
SMILESCCCCOC(=O)C(=C)CCCCO
InChIInChI=1S/C11H20O3/c1-3-4-9-14-11(13)10(2)7-5-6-8-12/h12H,2-9H2,1H3
InChIKeyIJFQHMXXGIMXEM-UHFFFAOYSA-N
XLogP2.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity175

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-((2-Methyl-1-oxoallyl)oxy)ethyl 6-hydroxyhexanoate
CID 3020350
6-Hydroxyhexyl Methacrylate (stabilized with MEHQ)
CID 9794090
Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
Methyl 2-methylidenehexanoate
CID 330536
9-(Methoxycarbonyl)-9-decenoic acid
CID 23757109
Butanoic acid, 2-methylene-, hexyl ester
CID 10355061
3-Hydroxy-2-methylenehexanoic acid methyl ester
CID 10397079
Ethyl 2-methylideneoctanoate
CID 12456491
ethyl (7R)-7-hydroxy-2-methylidenedodecanoate
CID 15258413
Ethyl 2-methylidenenonanoate
CID 10703126
Heptanoic acid, 2-methylene-, ethyl ester
CID 12456489
Butyl-Menge Butylacrylat
CID 12684707

Frequently Asked Questions

What is the IUPAC name of Butyl 6-hydroxy-2-methylidenehexanoate?
The IUPAC name of Butyl 6-hydroxy-2-methylidenehexanoate (CID 18544583) is butyl 6-hydroxy-2-methylidenehexanoate.
What is the SMILES notation for Butyl 6-hydroxy-2-methylidenehexanoate?
The canonical SMILES for Butyl 6-hydroxy-2-methylidenehexanoate is CCCCOC(=O)C(=C)CCCCO.
What is the InChIKey of Butyl 6-hydroxy-2-methylidenehexanoate?
The InChIKey is IJFQHMXXGIMXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-4-9-14-11(13)10(2)7-5-6-8-12/h12H,2-9H2,1H3.
What are the key properties of Butyl 6-hydroxy-2-methylidenehexanoate?
Butyl 6-hydroxy-2-methylidenehexanoate has a molecular weight of 200.27 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Butyl 6-hydroxy-2-methylidenehexanoate is sourced from PubChem (CID 18544583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).