3-(3-methoxyoctyl)benzoic acid

C16H24O3 — CID 175029546

IUPAC3-(3-methoxyoctyl)benzoic acid
SMILESCCCCCC(CCc1cccc(C(=O)O)c1)OC
InChIInChI=1S/C16H24O3/c1-3-4-5-9-15(19-2)11-10-13-7-6-8-14(12-13)16(17)18/h6-8,12,15H,3-5,9-11H2,1-2H3,(H,17,18)
InChIKeyPCLTULSHAUMMKK-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.91
Rot. Bonds9

About 3-(3-methoxyoctyl)benzoic acid

3-(3-methoxyoctyl)benzoic acid (PubChem CID 175029546) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-(3-methoxyoctyl)benzoic acid.

Molecular Properties

Compound Name3-(3-methoxyoctyl)benzoic acid
PubChem CID175029546
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name3-(3-methoxyoctyl)benzoic acid
SMILESCCCCCC(CCc1cccc(C(=O)O)c1)OC
InChIInChI=1S/C16H24O3/c1-3-4-5-9-15(19-2)11-10-13-7-6-8-14(12-13)16(17)18/h6-8,12,15H,3-5,9-11H2,1-2H3,(H,17,18)
InChIKeyPCLTULSHAUMMKK-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
3-(3-hydroxypentyl)benzoic acid
CID 174536442
3-octadec-7-enylbenzoic acid
CID 142668812
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
octan-3-yl benzoate
CID 12820016
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
CID 122031553
2-methoxyoctylbenzene
CID 102054372
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyoctyl)benzoic acid?
The IUPAC name of 3-(3-methoxyoctyl)benzoic acid (CID 175029546) is 3-(3-methoxyoctyl)benzoic acid.
What is the SMILES notation for 3-(3-methoxyoctyl)benzoic acid?
The canonical SMILES for 3-(3-methoxyoctyl)benzoic acid is CCCCCC(CCc1cccc(C(=O)O)c1)OC.
What is the InChIKey of 3-(3-methoxyoctyl)benzoic acid?
The InChIKey is PCLTULSHAUMMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-5-9-15(19-2)11-10-13-7-6-8-14(12-13)16(17)18/h6-8,12,15H,3-5,9-11H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-methoxyoctyl)benzoic acid?
3-(3-methoxyoctyl)benzoic acid has a molecular weight of 264.37 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyoctyl)benzoic acid is sourced from PubChem (CID 175029546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).