[(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate

C12H22O3 — CID 11557563

IUPAC[(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate
SMILESCC(C)C(O)C/C=C\OC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-9(2)10(13)7-6-8-15-11(14)12(3,4)5/h6,8-10,13H,7H2,1-5H3/b8-6-
InChIKeyWPYHDAOUMDFOKO-VURMDHGXSA-N
MW214.31 g/mol
LogP2.50
Rot. Bonds4

About [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate

[(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate (PubChem CID 11557563) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate
PubChem CID11557563
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name[(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate
SMILESCC(C)C(O)C/C=C\OC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-9(2)10(13)7-6-8-15-11(14)12(3,4)5/h6,8-10,13H,7H2,1-5H3/b8-6-
InChIKeyWPYHDAOUMDFOKO-VURMDHGXSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate (CID 11557563) is [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate is CC(C)C(O)C/C=C\OC(=O)C(C)(C)C.
What is the InChIKey of [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate?
The InChIKey is WPYHDAOUMDFOKO-VURMDHGXSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)10(13)7-6-8-15-11(14)12(3,4)5/h6,8-10,13H,7H2,1-5H3/b8-6-.
What are the key properties of [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate?
[(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate has a molecular weight of 214.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxy-5-methylhex-1-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11557563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).