methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate

C16H18O3 — CID 71005929

IUPACmethyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2CCC(CO)C2)cc1
InChIInChI=1S/C16H18O3/c1-19-16(18)15-8-6-12(7-9-15)2-3-13-4-5-14(10-13)11-17/h6-9,13-14,17H,4-5,10-11H2,1H3
InChIKeyVFILUMMTBLYZDW-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.23
Rot. Bonds2

About methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate

methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate (PubChem CID 71005929) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate
PubChem CID71005929
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2CCC(CO)C2)cc1
InChIInChI=1S/C16H18O3/c1-19-16(18)15-8-6-12(7-9-15)2-3-13-4-5-14(10-13)11-17/h6-9,13-14,17H,4-5,10-11H2,1H3
InChIKeyVFILUMMTBLYZDW-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate 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

methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
CID 166558967
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid
CID 89158469
4-(2-cyclopropylethynyl)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 53384867
(2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 89159158
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[4-(2,2-difluorocyclopropyl)buta-1,3-diynyl]benzoate
CID 59417573
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate (CID 71005929) is methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate is COC(=O)c1ccc(C#CC2CCC(CO)C2)cc1.
What is the InChIKey of methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate?
The InChIKey is VFILUMMTBLYZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-19-16(18)15-8-6-12(7-9-15)2-3-13-4-5-14(10-13)11-17/h6-9,13-14,17H,4-5,10-11H2,1H3.
What are the key properties of methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate?
methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(hydroxymethyl)cyclopentyl]ethynyl]benzoate is sourced from PubChem (CID 71005929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).