methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate

C13H14O3 — CID 23567246

IUPACmethyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate
SMILESCOC(=O)CC1/C(=C\O)Cc2ccccc21
InChIInChI=1S/C13H14O3/c1-16-13(15)7-12-10(8-14)6-9-4-2-3-5-11(9)12/h2-5,8,12,14H,6-7H2,1H3/b10-8-
InChIKeyRVRSYLVIQMDAQK-NTMALXAHSA-N
MW218.25 g/mol
LogP2.33
Rot. Bonds2

About methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate

methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate (PubChem CID 23567246) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate
PubChem CID23567246
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate
SMILESCOC(=O)CC1/C(=C\O)Cc2ccccc21
InChIInChI=1S/C13H14O3/c1-16-13(15)7-12-10(8-14)6-9-4-2-3-5-11(9)12/h2-5,8,12,14H,6-7H2,1H3/b10-8-
InChIKeyRVRSYLVIQMDAQK-NTMALXAHSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate 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 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
CID 83985359
methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate
CID 19591908
6-(2-methoxy-2-oxoethyl)-6,11-dihydro-5H-benzo[c][1]benzazepine-2-carboxylic acid
CID 19591893
methyl 2-(9H-thioxanthen-9-yl)acetate
CID 102591196
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
butyl 2-(9,10-dihydroanthracen-9-yl)acetate
CID 162412897
methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate
CID 91844783
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
methyl 2-(2-trimethylsilyloxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 582013
(E)-(1-phenyl-1,3-dihydroinden-2-ylidene)methanol
CID 101182639
methyl N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]carbamate
CID 70238152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate (CID 23567246) is methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate is COC(=O)CC1/C(=C\O)Cc2ccccc21.
What is the InChIKey of methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate?
The InChIKey is RVRSYLVIQMDAQK-NTMALXAHSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13(15)7-12-10(8-14)6-9-4-2-3-5-11(9)12/h2-5,8,12,14H,6-7H2,1H3/b10-8-.
What are the key properties of methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate?
methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate has a molecular weight of 218.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-(hydroxymethylidene)-1,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 23567246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).