4-[2-(cyclopropylmethoxy)ethyl]benzoic acid

C13H16O3 — CID 67025841

IUPAC4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C13H16O3/c14-13(15)12-5-3-10(4-6-12)7-8-16-9-11-1-2-11/h3-6,11H,1-2,7-9H2,(H,14,15)
InChIKeyAQNTXQHXJRRTAR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds6

About 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid

4-[2-(cyclopropylmethoxy)ethyl]benzoic acid (PubChem CID 67025841) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
PubChem CID67025841
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C13H16O3/c14-13(15)12-5-3-10(4-6-12)7-8-16-9-11-1-2-11/h3-6,11H,1-2,7-9H2,(H,14,15)
InChIKeyAQNTXQHXJRRTAR-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
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

4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid
CID 150255724
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
1-[2-(cyclopropylmethoxy)ethyl]-4-phenylmethoxybenzene
CID 11514697
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
CID 114098189
3-[2-(cyclopropylmethoxy)ethoxy]propylbenzene
CID 54112131
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
CID 64987591
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid?
The IUPAC name of 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid (CID 67025841) is 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid is O=C(O)c1ccc(CCOCC2CC2)cc1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid?
The InChIKey is AQNTXQHXJRRTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-13(15)12-5-3-10(4-6-12)7-8-16-9-11-1-2-11/h3-6,11H,1-2,7-9H2,(H,14,15).
What are the key properties of 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid?
4-[2-(cyclopropylmethoxy)ethyl]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)ethyl]benzoic acid is sourced from PubChem (CID 67025841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).