2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid

C15H18O6 — CID 83038950

IUPAC2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
SMILESCCCC(Oc1cc(OC)ccc1/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C15H18O6/c1-3-4-12(15(18)19)21-13-9-11(20-2)7-5-10(13)6-8-14(16)17/h5-9,12H,3-4H2,1-2H3,(H,16,17)(H,18,19)/b8-6+
InChIKeyWVRNPPNARBGYTF-SOFGYWHQSA-N
MW294.30 g/mol
LogP2.43
Rot. Bonds8

About 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid

2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid (PubChem CID 83038950) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
PubChem CID83038950
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
SMILESCCCC(Oc1cc(OC)ccc1/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C15H18O6/c1-3-4-12(15(18)19)21-13-9-11(20-2)7-5-10(13)6-8-14(16)17/h5-9,12H,3-4H2,1-2H3,(H,16,17)(H,18,19)/b8-6+
InChIKeyWVRNPPNARBGYTF-SOFGYWHQSA-N
XLogP2.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048
2-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83037173
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
CID 70019148
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83034354
2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid
CID 83040523
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid?
The IUPAC name of 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid (CID 83038950) is 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid?
The canonical SMILES for 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid is CCCC(Oc1cc(OC)ccc1/C=C/C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid?
The InChIKey is WVRNPPNARBGYTF-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-4-12(15(18)19)21-13-9-11(20-2)7-5-10(13)6-8-14(16)17/h5-9,12H,3-4H2,1-2H3,(H,16,17)(H,18,19)/b8-6+.
What are the key properties of 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid?
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid has a molecular weight of 294.30 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 83038950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).