dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate

C13H12O5 — CID 155584054

IUPACdimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(C#CCO)cc1C(=O)OC
InChIInChI=1S/C13H12O5/c1-17-12(15)10-6-5-9(4-3-7-14)8-11(10)13(16)18-2/h5-6,8,14H,7H2,1-2H3
InChIKeyDRKHXKCQUWCVPV-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.60
Rot. Bonds2

About dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate

dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate (PubChem CID 155584054) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
PubChem CID155584054
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namedimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(C#CCO)cc1C(=O)OC
InChIInChI=1S/C13H12O5/c1-17-12(15)10-6-5-9(4-3-7-14)8-11(10)13(16)18-2/h5-6,8,14H,7H2,1-2H3
InChIKeyDRKHXKCQUWCVPV-UHFFFAOYSA-N
XLogP0.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol
CID 167640605
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
CID 169485230
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate (CID 155584054) is dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate is COC(=O)c1ccc(C#CCO)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate?
The InChIKey is DRKHXKCQUWCVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-17-12(15)10-6-5-9(4-3-7-14)8-11(10)13(16)18-2/h5-6,8,14H,7H2,1-2H3.
What are the key properties of dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate?
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate has a molecular weight of 248.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 155584054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).