3-[3-(cyclopropylmethoxy)propoxy]benzoic acid

C14H18O4 — CID 55180706

IUPAC3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCOCC2CC2)c1
InChIInChI=1S/C14H18O4/c15-14(16)12-3-1-4-13(9-12)18-8-2-7-17-10-11-5-6-11/h1,3-4,9,11H,2,5-8,10H2,(H,15,16)
InChIKeySYENLISEWCIQHJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.58
Rot. Bonds8

About 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid

3-[3-(cyclopropylmethoxy)propoxy]benzoic acid (PubChem CID 55180706) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
PubChem CID55180706
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCOCC2CC2)c1
InChIInChI=1S/C14H18O4/c15-14(16)12-3-1-4-13(9-12)18-8-2-7-17-10-11-5-6-11/h1,3-4,9,11H,2,5-8,10H2,(H,15,16)
InChIKeySYENLISEWCIQHJ-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.58
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-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid
CID 176896238
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-(cyclopropylmethoxymethylsulfanyl)benzoic acid
CID 106929059
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid?
The IUPAC name of 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid (CID 55180706) is 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid is O=C(O)c1cccc(OCCCOCC2CC2)c1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid?
The InChIKey is SYENLISEWCIQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-14(16)12-3-1-4-13(9-12)18-8-2-7-17-10-11-5-6-11/h1,3-4,9,11H,2,5-8,10H2,(H,15,16).
What are the key properties of 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid?
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)propoxy]benzoic acid is sourced from PubChem (CID 55180706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).