methyl 3-hydroxy-2-methylidene-3-propylhexanoate

C11H20O3 — CID 14006518

IUPACmethyl 3-hydroxy-2-methylidene-3-propylhexanoate
SMILESC=C(C(=O)OC)C(O)(CCC)CCC
InChIInChI=1S/C11H20O3/c1-5-7-11(13,8-6-2)9(3)10(12)14-4/h13H,3,5-8H2,1-2,4H3
InChIKeyQQCOFPCVFWPLHE-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds6

About methyl 3-hydroxy-2-methylidene-3-propylhexanoate

methyl 3-hydroxy-2-methylidene-3-propylhexanoate (PubChem CID 14006518) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylidene-3-propylhexanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylidene-3-propylhexanoate
PubChem CID14006518
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 3-hydroxy-2-methylidene-3-propylhexanoate
SMILESC=C(C(=O)OC)C(O)(CCC)CCC
InChIInChI=1S/C11H20O3/c1-5-7-11(13,8-6-2)9(3)10(12)14-4/h13H,3,5-8H2,1-2,4H3
InChIKeyQQCOFPCVFWPLHE-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.05
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-methylidene-3-propylhexanoate?
The IUPAC name of methyl 3-hydroxy-2-methylidene-3-propylhexanoate (CID 14006518) is methyl 3-hydroxy-2-methylidene-3-propylhexanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylidene-3-propylhexanoate?
The canonical SMILES for methyl 3-hydroxy-2-methylidene-3-propylhexanoate is C=C(C(=O)OC)C(O)(CCC)CCC.
What is the InChIKey of methyl 3-hydroxy-2-methylidene-3-propylhexanoate?
The InChIKey is QQCOFPCVFWPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-7-11(13,8-6-2)9(3)10(12)14-4/h13H,3,5-8H2,1-2,4H3.
What are the key properties of methyl 3-hydroxy-2-methylidene-3-propylhexanoate?
methyl 3-hydroxy-2-methylidene-3-propylhexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 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-methylidene-3-propylhexanoate is sourced from PubChem (CID 14006518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).