6-(3,4-dimethoxyphenyl)hexanoic acid

C14H20O4 — CID 4577343

IUPAC6-(3,4-dimethoxyphenyl)hexanoic acid
SMILESCOc1ccc(CCCCCC(=O)O)cc1OC
InChIInChI=1S/C14H20O4/c1-17-12-9-8-11(10-13(12)18-2)6-4-3-5-7-14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyFEMMJJHSNYGVAI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.89
Rot. Bonds8

About 6-(3,4-dimethoxyphenyl)hexanoic acid

6-(3,4-dimethoxyphenyl)hexanoic acid (PubChem CID 4577343) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)hexanoic acid
PubChem CID4577343
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name6-(3,4-dimethoxyphenyl)hexanoic acid
SMILESCOc1ccc(CCCCCC(=O)O)cc1OC
InChIInChI=1S/C14H20O4/c1-17-12-9-8-11(10-13(12)18-2)6-4-3-5-7-14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)
InChIKeyFEMMJJHSNYGVAI-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
3-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]propanoic acid
CID 94771142
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)hexanoic acid?
The IUPAC name of 6-(3,4-dimethoxyphenyl)hexanoic acid (CID 4577343) is 6-(3,4-dimethoxyphenyl)hexanoic acid.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)hexanoic acid?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)hexanoic acid is COc1ccc(CCCCCC(=O)O)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)hexanoic acid?
The InChIKey is FEMMJJHSNYGVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-12-9-8-11(10-13(12)18-2)6-4-3-5-7-14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 6-(3,4-dimethoxyphenyl)hexanoic acid?
6-(3,4-dimethoxyphenyl)hexanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)hexanoic acid is sourced from PubChem (CID 4577343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).