2-(4-heptyl-2-methoxyphenoxy)acetic acid

C16H24O4 — CID 154352108

IUPAC2-(4-heptyl-2-methoxyphenoxy)acetic acid
SMILESCCCCCCCc1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-13-9-10-14(15(11-13)19-2)20-12-16(17)18/h9-11H,3-8,12H2,1-2H3,(H,17,18)
InChIKeyVJJFIASBHVCVPR-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.67
Rot. Bonds10

About 2-(4-heptyl-2-methoxyphenoxy)acetic acid

2-(4-heptyl-2-methoxyphenoxy)acetic acid (PubChem CID 154352108) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(4-heptyl-2-methoxyphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-heptyl-2-methoxyphenoxy)acetic acid
PubChem CID154352108
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(4-heptyl-2-methoxyphenoxy)acetic acid
SMILESCCCCCCCc1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C16H24O4/c1-3-4-5-6-7-8-13-9-10-14(15(11-13)19-2)20-12-16(17)18/h9-11H,3-8,12H2,1-2H3,(H,17,18)
InChIKeyVJJFIASBHVCVPR-UHFFFAOYSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.67
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

3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
2-(4-octylphenoxy)acetic acid
CID 27145
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
CID 19015065
N-butyl-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetamide
CID 60627689
4-hexyl-2-methoxyaniline
CID 70551686
2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetic acid
CID 879607
2-(methoxymethoxy)-4-pentadecylbenzoic acid
CID 3756211

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptyl-2-methoxyphenoxy)acetic acid?
The IUPAC name of 2-(4-heptyl-2-methoxyphenoxy)acetic acid (CID 154352108) is 2-(4-heptyl-2-methoxyphenoxy)acetic acid.
What is the SMILES notation for 2-(4-heptyl-2-methoxyphenoxy)acetic acid?
The canonical SMILES for 2-(4-heptyl-2-methoxyphenoxy)acetic acid is CCCCCCCc1ccc(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-(4-heptyl-2-methoxyphenoxy)acetic acid?
The InChIKey is VJJFIASBHVCVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-4-5-6-7-8-13-9-10-14(15(11-13)19-2)20-12-16(17)18/h9-11H,3-8,12H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-heptyl-2-methoxyphenoxy)acetic acid?
2-(4-heptyl-2-methoxyphenoxy)acetic acid has a molecular weight of 280.36 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptyl-2-methoxyphenoxy)acetic acid is sourced from PubChem (CID 154352108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).