4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane

C13H18O4 — CID 144796211

IUPAC4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(OC2CC2)c(CO)c1
InChIInChI=1S/C11H12O4.C2H6/c12-6-8-5-7(11(13)14)1-4-10(8)15-9-2-3-9;1-2/h1,4-5,9,12H,2-3,6H2,(H,13,14);1-2H3
InChIKeyMLYSLBZKOSWPEB-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.44
Rot. Bonds4

About 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane

4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane (PubChem CID 144796211) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane.

Molecular Properties

Compound Name4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane
PubChem CID144796211
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(OC2CC2)c(CO)c1
InChIInChI=1S/C11H12O4.C2H6/c12-6-8-5-7(11(13)14)1-4-10(8)15-9-2-3-9;1-2/h1,4-5,9,12H,2-3,6H2,(H,13,14);1-2H3
InChIKeyMLYSLBZKOSWPEB-UHFFFAOYSA-N
XLogP2.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bromomethyl)-3-cyclopropyloxybenzoic acid
CID 122501354
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
(2-cyclobutyloxy-5-methylphenyl)methanol
CID 84664151
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64740775
3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135334
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane?
The IUPAC name of 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane (CID 144796211) is 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane.
What is the SMILES notation for 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane?
The canonical SMILES for 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane is CC.O=C(O)c1ccc(OC2CC2)c(CO)c1.
What is the InChIKey of 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane?
The InChIKey is MLYSLBZKOSWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C2H6/c12-6-8-5-7(11(13)14)1-4-10(8)15-9-2-3-9;1-2/h1,4-5,9,12H,2-3,6H2,(H,13,14);1-2H3.
What are the key properties of 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane?
4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane has a molecular weight of 238.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane is sourced from PubChem (CID 144796211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).