ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde

C14H18O2 — CID 177187500

IUPACethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde
SMILESCC.COC1C/C(=C\C=O)c2ccccc21
InChIInChI=1S/C12H12O2.C2H6/c1-14-12-8-9(6-7-13)10-4-2-3-5-11(10)12;1-2/h2-7,12H,8H2,1H3;1-2H3/b9-6+;
InChIKeyJHAMGTIEPVKXLB-MLBSPLJJSA-N
MW218.30 g/mol
LogP3.39
Rot. Bonds2

About ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde

ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde (PubChem CID 177187500) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde.

Molecular Properties

Compound Nameethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde
PubChem CID177187500
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde
SMILESCC.COC1C/C(=C\C=O)c2ccccc21
InChIInChI=1S/C12H12O2.C2H6/c1-14-12-8-9(6-7-13)10-4-2-3-5-11(10)12;1-2/h2-7,12H,8H2,1H3;1-2H3/b9-6+;
InChIKeyJHAMGTIEPVKXLB-MLBSPLJJSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde?
The IUPAC name of ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde (CID 177187500) is ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde.
What is the SMILES notation for ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde?
The canonical SMILES for ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde is CC.COC1C/C(=C\C=O)c2ccccc21.
What is the InChIKey of ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde?
The InChIKey is JHAMGTIEPVKXLB-MLBSPLJJSA-N. The full InChI is InChI=1S/C12H12O2.C2H6/c1-14-12-8-9(6-7-13)10-4-2-3-5-11(10)12;1-2/h2-7,12H,8H2,1H3;1-2H3/b9-6+;.
What are the key properties of ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde?
ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde has a molecular weight of 218.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-(3-methoxy-2,3-dihydroinden-1-ylidene)acetaldehyde is sourced from PubChem (CID 177187500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).