methyl 3-hydroxy-2-methylideneoctanoate

C10H18O3 — CID 10976204

IUPACmethyl 3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(O)CCCCC
InChIInChI=1S/C10H18O3/c1-4-5-6-7-9(11)8(2)10(12)13-3/h9,11H,2,4-7H2,1,3H3
InChIKeySMLKWTRCEXLNRP-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About methyl 3-hydroxy-2-methylideneoctanoate

methyl 3-hydroxy-2-methylideneoctanoate (PubChem CID 10976204) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylideneoctanoate
PubChem CID10976204
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(O)CCCCC
InChIInChI=1S/C10H18O3/c1-4-5-6-7-9(11)8(2)10(12)13-3/h9,11H,2,4-7H2,1,3H3
InChIKeySMLKWTRCEXLNRP-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylideneoctanoate?
The IUPAC name of methyl 3-hydroxy-2-methylideneoctanoate (CID 10976204) is methyl 3-hydroxy-2-methylideneoctanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylideneoctanoate?
The canonical SMILES for methyl 3-hydroxy-2-methylideneoctanoate is C=C(C(=O)OC)C(O)CCCCC.
What is the InChIKey of methyl 3-hydroxy-2-methylideneoctanoate?
The InChIKey is SMLKWTRCEXLNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-7-9(11)8(2)10(12)13-3/h9,11H,2,4-7H2,1,3H3.
What are the key properties of methyl 3-hydroxy-2-methylideneoctanoate?
methyl 3-hydroxy-2-methylideneoctanoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylideneoctanoate is sourced from PubChem (CID 10976204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).