5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid

C12H20O4 — CID 90344491

IUPAC5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCC(C)(O)CCCC1=CCC(C(=O)O)OC1
InChIInChI=1S/C12H20O4/c1-12(2,15)7-3-4-9-5-6-10(11(13)14)16-8-9/h5,10,15H,3-4,6-8H2,1-2H3,(H,13,14)
InChIKeyVJDRMUBABIRPSQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds5

About 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid

5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 90344491) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
PubChem CID90344491
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCC(C)(O)CCCC1=CCC(C(=O)O)OC1
InChIInChI=1S/C12H20O4/c1-12(2,15)7-3-4-9-5-6-10(11(13)14)16-8-9/h5,10,15H,3-4,6-8H2,1-2H3,(H,13,14)
InChIKeyVJDRMUBABIRPSQ-UHFFFAOYSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
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 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid (CID 90344491) is 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid is CC(C)(O)CCCC1=CCC(C(=O)O)OC1.
What is the InChIKey of 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is VJDRMUBABIRPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2,15)7-3-4-9-5-6-10(11(13)14)16-8-9/h5,10,15H,3-4,6-8H2,1-2H3,(H,13,14).
What are the key properties of 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid?
5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-4-methylpentyl)-3,6-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 90344491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).