ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate

C15H18O3 — CID 70178645

IUPACethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate
SMILESCCOC(=O)CC1Cc2ccccc2C1=COC
InChIInChI=1S/C15H18O3/c1-3-18-15(16)9-12-8-11-6-4-5-7-13(11)14(12)10-17-2/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyDJCYJJIIKXIQDM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate

ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate (PubChem CID 70178645) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate
PubChem CID70178645
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate
SMILESCCOC(=O)CC1Cc2ccccc2C1=COC
InChIInChI=1S/C15H18O3/c1-3-18-15(16)9-12-8-11-6-4-5-7-13(11)14(12)10-17-2/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyDJCYJJIIKXIQDM-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate?
The IUPAC name of ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate (CID 70178645) is ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate is CCOC(=O)CC1Cc2ccccc2C1=COC.
What is the InChIKey of ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate?
The InChIKey is DJCYJJIIKXIQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-18-15(16)9-12-8-11-6-4-5-7-13(11)14(12)10-17-2/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate?
ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate has a molecular weight of 246.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(methoxymethylidene)-1,2-dihydroinden-2-yl]acetate is sourced from PubChem (CID 70178645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).