3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid

C22H28O3 — CID 139480954

IUPAC3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESC=C/C=C\CCC1=C(COc2ccc(CCC(=O)O)cc2C)CCC1
InChIInChI=1S/C22H28O3/c1-3-4-5-6-8-19-9-7-10-20(19)16-25-21-13-11-18(15-17(21)2)12-14-22(23)24/h3-5,11,13,15H,1,6-10,12,14,16H2,2H3,(H,23,24)/b5-4-
InChIKeyJMGIHCWNQZDJRN-PLNGDYQASA-N
MW340.46 g/mol
LogP5.39
Rot. Bonds10

About 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid

3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid (PubChem CID 139480954) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
PubChem CID139480954
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESC=C/C=C\CCC1=C(COc2ccc(CCC(=O)O)cc2C)CCC1
InChIInChI=1S/C22H28O3/c1-3-4-5-6-8-19-9-7-10-20(19)16-25-21-13-11-18(15-17(21)2)12-14-22(23)24/h3-5,11,13,15H,1,6-10,12,14,16H2,2H3,(H,23,24)/b5-4-
InChIKeyJMGIHCWNQZDJRN-PLNGDYQASA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid
CID 162702610
3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
CID 162702631
3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid
CID 139480331
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277
3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid
CID 86343964
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391
3-[5-fluoro-4-[[2-(3-fluoro-4-methylphenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 162702670

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid (CID 139480954) is 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid is C=C/C=C\CCC1=C(COc2ccc(CCC(=O)O)cc2C)CCC1.
What is the InChIKey of 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The InChIKey is JMGIHCWNQZDJRN-PLNGDYQASA-N. The full InChI is InChI=1S/C22H28O3/c1-3-4-5-6-8-19-9-7-10-20(19)16-25-21-13-11-18(15-17(21)2)12-14-22(23)24/h3-5,11,13,15H,1,6-10,12,14,16H2,2H3,(H,23,24)/b5-4-.
What are the key properties of 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 139480954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).