2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid

C9H14O3 — CID 18432785

IUPAC2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid
SMILESCCC1C=C(CC(=O)O)CCO1
InChIInChI=1S/C9H14O3/c1-2-8-5-7(3-4-12-8)6-9(10)11/h5,8H,2-4,6H2,1H3,(H,10,11)
InChIKeyWZCAMNHHPGIFEO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.59
Rot. Bonds3

About 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid

2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid (PubChem CID 18432785) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid
PubChem CID18432785
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid
SMILESCCC1C=C(CC(=O)O)CCO1
InChIInChI=1S/C9H14O3/c1-2-8-5-7(3-4-12-8)6-9(10)11/h5,8H,2-4,6H2,1H3,(H,10,11)
InChIKeyWZCAMNHHPGIFEO-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid?
The IUPAC name of 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid (CID 18432785) is 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid.
What is the SMILES notation for 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid?
The canonical SMILES for 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid is CCC1C=C(CC(=O)O)CCO1.
What is the InChIKey of 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid?
The InChIKey is WZCAMNHHPGIFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-8-5-7(3-4-12-8)6-9(10)11/h5,8H,2-4,6H2,1H3,(H,10,11).
What are the key properties of 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid?
2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid has a molecular weight of 170.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-3,6-dihydro-2H-pyran-4-yl)acetic acid is sourced from PubChem (CID 18432785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).