3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid

C20H26O4 — CID 139476601

IUPAC3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCCC3)CCOC2)cc1
InChIInChI=1S/C20H26O4/c21-20(22)10-7-15-5-8-18(9-6-15)24-14-17-13-23-12-11-19(17)16-3-1-2-4-16/h5-6,8-9,16H,1-4,7,10-14H2,(H,21,22)
InChIKeyMYPOJROUUQPGPJ-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.99
Rot. Bonds7

About 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid

3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid (PubChem CID 139476601) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
PubChem CID139476601
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCCC3)CCOC2)cc1
InChIInChI=1S/C20H26O4/c21-20(22)10-7-15-5-8-18(9-6-15)24-14-17-13-23-12-11-19(17)16-3-1-2-4-16/h5-6,8-9,16H,1-4,7,10-14H2,(H,21,22)
InChIKeyMYPOJROUUQPGPJ-UHFFFAOYSA-N
XLogP3.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.99
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-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid (CID 139476601) is 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2=C(C3CCCC3)CCOC2)cc1.
What is the InChIKey of 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid?
The InChIKey is MYPOJROUUQPGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c21-20(22)10-7-15-5-8-18(9-6-15)24-14-17-13-23-12-11-19(17)16-3-1-2-4-16/h5-6,8-9,16H,1-4,7,10-14H2,(H,21,22).
What are the key properties of 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid?
3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid has a molecular weight of 330.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139476601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).