methyl 5-hydroxy-2-methylidenehexanoate

C8H14O3 — CID 57168869

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

About methyl 5-hydroxy-2-methylidenehexanoate

methyl 5-hydroxy-2-methylidenehexanoate (PubChem CID 57168869) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 5-hydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-methylidenehexanoate
PubChem CID57168869
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 5-hydroxy-2-methylidenehexanoate
SMILESC=C(CCC(C)O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-6(8(10)11-3)4-5-7(2)9/h7,9H,1,4-5H2,2-3H3
InChIKeyPVOBHGIZKWTBBK-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 5-hydroxy-2-methylidenehexanoate?
The IUPAC name of methyl 5-hydroxy-2-methylidenehexanoate (CID 57168869) is methyl 5-hydroxy-2-methylidenehexanoate.
What is the SMILES notation for methyl 5-hydroxy-2-methylidenehexanoate?
The canonical SMILES for methyl 5-hydroxy-2-methylidenehexanoate is C=C(CCC(C)O)C(=O)OC.
What is the InChIKey of methyl 5-hydroxy-2-methylidenehexanoate?
The InChIKey is PVOBHGIZKWTBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(8(10)11-3)4-5-7(2)9/h7,9H,1,4-5H2,2-3H3.
What are the key properties of methyl 5-hydroxy-2-methylidenehexanoate?
methyl 5-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 5-hydroxy-2-methylidenehexanoate is sourced from PubChem (CID 57168869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).