(3-hydroxy-3-methylpent-4-enyl) acetate

C8H14O3 — CID 15687733

IUPAC(3-hydroxy-3-methylpent-4-enyl) acetate
SMILESC=CC(C)(O)CCOC(C)=O
InChIInChI=1S/C8H14O3/c1-4-8(3,10)5-6-11-7(2)9/h4,10H,1,5-6H2,2-3H3
InChIKeyRRGCHIUWAAMFPH-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About (3-hydroxy-3-methylpent-4-enyl) acetate

(3-hydroxy-3-methylpent-4-enyl) acetate (PubChem CID 15687733) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3-hydroxy-3-methylpent-4-enyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-3-methylpent-4-enyl) acetate
PubChem CID15687733
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(3-hydroxy-3-methylpent-4-enyl) acetate
SMILESC=CC(C)(O)CCOC(C)=O
InChIInChI=1S/C8H14O3/c1-4-8(3,10)5-6-11-7(2)9/h4,10H,1,5-6H2,2-3H3
InChIKeyRRGCHIUWAAMFPH-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpent-4-enyl) acetate?
The IUPAC name of (3-hydroxy-3-methylpent-4-enyl) acetate (CID 15687733) is (3-hydroxy-3-methylpent-4-enyl) acetate.
What is the SMILES notation for (3-hydroxy-3-methylpent-4-enyl) acetate?
The canonical SMILES for (3-hydroxy-3-methylpent-4-enyl) acetate is C=CC(C)(O)CCOC(C)=O.
What is the InChIKey of (3-hydroxy-3-methylpent-4-enyl) acetate?
The InChIKey is RRGCHIUWAAMFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-8(3,10)5-6-11-7(2)9/h4,10H,1,5-6H2,2-3H3.
What are the key properties of (3-hydroxy-3-methylpent-4-enyl) acetate?
(3-hydroxy-3-methylpent-4-enyl) acetate 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 (3-hydroxy-3-methylpent-4-enyl) acetate is sourced from PubChem (CID 15687733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).