(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone

C13H16O4 — CID 116921076

IUPAC(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
SMILESCOc1ccc(OC)c(C(=O)C2(CO)CC2)c1
InChIInChI=1S/C13H16O4/c1-16-9-3-4-11(17-2)10(7-9)12(15)13(8-14)5-6-13/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyFYIQNURKHOJVQB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.66
Rot. Bonds5

About (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone

(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone (PubChem CID 116921076) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
PubChem CID116921076
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
SMILESCOc1ccc(OC)c(C(=O)C2(CO)CC2)c1
InChIInChI=1S/C13H16O4/c1-16-9-3-4-11(17-2)10(7-9)12(15)13(8-14)5-6-13/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyFYIQNURKHOJVQB-UHFFFAOYSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921918
(5-chloro-2-methoxyphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921922
(4,5-dimethoxy-2-methylphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116921139
[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxyphenyl)methanone
CID 116601328
(2,5-dimethoxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 116748454
2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 94683814
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
1-[1-[(2,5-dimethoxyphenyl)methyl]cyclopropyl]ethanone
CID 95450370
1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073
2-hydroxyethyl 2,5-dimethoxybenzoate
CID 116862870
(5-chloro-2-methoxyphenyl)-[1-(methylaminomethyl)cyclopropyl]methanone
CID 116921342
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone (CID 116921076) is (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone is COc1ccc(OC)c(C(=O)C2(CO)CC2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone?
The InChIKey is FYIQNURKHOJVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-9-3-4-11(17-2)10(7-9)12(15)13(8-14)5-6-13/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone?
(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone has a molecular weight of 236.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone is sourced from PubChem (CID 116921076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).