methyl 3-hydroxy-2-methylidenehexanoate

C8H14O3 — CID 10397079

IUPACmethyl 3-hydroxy-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(O)CCC
InChIInChI=1S/C8H14O3/c1-4-5-7(9)6(2)8(10)11-3/h7,9H,2,4-5H2,1,3H3
InChIKeyYMHOPFPBSLGXDP-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About methyl 3-hydroxy-2-methylidenehexanoate

methyl 3-hydroxy-2-methylidenehexanoate (PubChem CID 10397079) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylidenehexanoate
PubChem CID10397079
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 3-hydroxy-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(O)CCC
InChIInChI=1S/C8H14O3/c1-4-5-7(9)6(2)8(10)11-3/h7,9H,2,4-5H2,1,3H3
InChIKeyYMHOPFPBSLGXDP-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylidenehexanoate?
The IUPAC name of methyl 3-hydroxy-2-methylidenehexanoate (CID 10397079) is methyl 3-hydroxy-2-methylidenehexanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylidenehexanoate?
The canonical SMILES for methyl 3-hydroxy-2-methylidenehexanoate is C=C(C(=O)OC)C(O)CCC.
What is the InChIKey of methyl 3-hydroxy-2-methylidenehexanoate?
The InChIKey is YMHOPFPBSLGXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-7(9)6(2)8(10)11-3/h7,9H,2,4-5H2,1,3H3.
What are the key properties of methyl 3-hydroxy-2-methylidenehexanoate?
methyl 3-hydroxy-2-methylidenehexanoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylidenehexanoate is sourced from PubChem (CID 10397079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).