2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one

C10H14O3 — CID 130127700

IUPAC2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one
SMILESCC(C)=CCC1=CCC(=O)OC1O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-8-5-6-9(11)13-10(8)12/h3,5,10,12H,4,6H2,1-2H3
InChIKeyDOPYMQXWLSZBCP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.53
Rot. Bonds2

About 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one

2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one (PubChem CID 130127700) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one
PubChem CID130127700
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one
SMILESCC(C)=CCC1=CCC(=O)OC1O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-8-5-6-9(11)13-10(8)12/h3,5,10,12H,4,6H2,1-2H3
InChIKeyDOPYMQXWLSZBCP-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.53
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 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one?
The IUPAC name of 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one (CID 130127700) is 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one.
What is the SMILES notation for 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one?
The canonical SMILES for 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one is CC(C)=CCC1=CCC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one?
The InChIKey is DOPYMQXWLSZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)3-4-8-5-6-9(11)13-10(8)12/h3,5,10,12H,4,6H2,1-2H3.
What are the key properties of 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one?
2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one is sourced from PubChem (CID 130127700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).