3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid

C13H16O4 — CID 43532308

IUPAC3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOCC2CC2)c1
InChIInChI=1S/C13H16O4/c14-13(15)11-2-1-3-12(8-11)17-7-6-16-9-10-4-5-10/h1-3,8,10H,4-7,9H2,(H,14,15)
InChIKeyCDXHRPVOVRNUFF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.19
Rot. Bonds7

About 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid

3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid (PubChem CID 43532308) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
PubChem CID43532308
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOCC2CC2)c1
InChIInChI=1S/C13H16O4/c14-13(15)11-2-1-3-12(8-11)17-7-6-16-9-10-4-5-10/h1-3,8,10H,4-7,9H2,(H,14,15)
InChIKeyCDXHRPVOVRNUFF-UHFFFAOYSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.19
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-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid
CID 176896238
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
CID 54970934
3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
CID 106929059
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 70934822
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid (CID 43532308) is 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid is O=C(O)c1cccc(OCCOCC2CC2)c1.
What is the InChIKey of 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid?
The InChIKey is CDXHRPVOVRNUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-13(15)11-2-1-3-12(8-11)17-7-6-16-9-10-4-5-10/h1-3,8,10H,4-7,9H2,(H,14,15).
What are the key properties of 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid?
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 43532308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).