3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid

C19H30O5 — CID 19348523

IUPAC3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
SMILESCCCCCC(CC(=O)O)c1ccc(OCCCOC)cc1OC
InChIInChI=1S/C19H30O5/c1-4-5-6-8-15(13-19(20)21)17-10-9-16(14-18(17)23-3)24-12-7-11-22-2/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,20,21)
InChIKeySLSKXFGBDORBJH-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.25
Rot. Bonds13

About 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid

3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid (PubChem CID 19348523) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
PubChem CID19348523
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
SMILESCCCCCC(CC(=O)O)c1ccc(OCCCOC)cc1OC
InChIInChI=1S/C19H30O5/c1-4-5-6-8-15(13-19(20)21)17-10-9-16(14-18(17)23-3)24-12-7-11-22-2/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,20,21)
InChIKeySLSKXFGBDORBJH-UHFFFAOYSA-N
XLogP4.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
CID 19348473
methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
CID 19348689
methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
CID 139784337
3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
CID 139784297
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid
CID 139490027
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
4-butoxy-2-methoxyphenol
CID 53249740
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid?
The IUPAC name of 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid (CID 19348523) is 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid.
What is the SMILES notation for 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid?
The canonical SMILES for 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid is CCCCCC(CC(=O)O)c1ccc(OCCCOC)cc1OC.
What is the InChIKey of 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid?
The InChIKey is SLSKXFGBDORBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-4-5-6-8-15(13-19(20)21)17-10-9-16(14-18(17)23-3)24-12-7-11-22-2/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid?
3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid has a molecular weight of 338.44 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid is sourced from PubChem (CID 19348523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).