3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid

C16H24O4 — CID 19348473

IUPAC3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
SMILESCCCCCC(CC(=O)O)c1ccc(CO)cc1OC
InChIInChI=1S/C16H24O4/c1-3-4-5-6-13(10-16(18)19)14-8-7-12(11-17)9-15(14)20-2/h7-9,13,17H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyMUTWTEWVINTYCK-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.33
Rot. Bonds9

About 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid

3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid (PubChem CID 19348473) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
PubChem CID19348473
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
SMILESCCCCCC(CC(=O)O)c1ccc(CO)cc1OC
InChIInChI=1S/C16H24O4/c1-3-4-5-6-13(10-16(18)19)14-8-7-12(11-17)9-15(14)20-2/h7-9,13,17H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyMUTWTEWVINTYCK-UHFFFAOYSA-N
XLogP3.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
CID 19348523
3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
CID 139784297
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
CID 19348689
methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
CID 139784337
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706319
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid (CID 19348473) is 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid is CCCCCC(CC(=O)O)c1ccc(CO)cc1OC.
What is the InChIKey of 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid?
The InChIKey is MUTWTEWVINTYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-4-5-6-13(10-16(18)19)14-8-7-12(11-17)9-15(14)20-2/h7-9,13,17H,3-6,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid?
3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid has a molecular weight of 280.36 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid is sourced from PubChem (CID 19348473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).