3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid

C15H22O4 — CID 68628534

IUPAC3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCOC1(OC2CCCC2)C=CC=CC1CCC(=O)O
InChIInChI=1S/C15H22O4/c1-18-15(19-13-7-2-3-8-13)11-5-4-6-12(15)9-10-14(16)17/h4-6,11-13H,2-3,7-10H2,1H3,(H,16,17)
InChIKeyZFFYDOYTGRBFKP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.90
Rot. Bonds6

About 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid

3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 68628534) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID68628534
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCOC1(OC2CCCC2)C=CC=CC1CCC(=O)O
InChIInChI=1S/C15H22O4/c1-18-15(19-13-7-2-3-8-13)11-5-4-6-12(15)9-10-14(16)17/h4-6,11-13H,2-3,7-10H2,1H3,(H,16,17)
InChIKeyZFFYDOYTGRBFKP-UHFFFAOYSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid (CID 68628534) is 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid is COC1(OC2CCCC2)C=CC=CC1CCC(=O)O.
What is the InChIKey of 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is ZFFYDOYTGRBFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-18-15(19-13-7-2-3-8-13)11-5-4-6-12(15)9-10-14(16)17/h4-6,11-13H,2-3,7-10H2,1H3,(H,16,17).
What are the key properties of 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 68628534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).