ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate

C14H22O3 — CID 57379455

IUPACethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@@H]2CCCC[C@]12O
InChIInChI=1S/C14H22O3/c1-2-17-13(15)10-12-8-5-7-11-6-3-4-9-14(11,12)16/h10-11,16H,2-9H2,1H3/b12-10+/t11-,14+/m0/s1
InChIKeyYWTKKDNGCWPUSY-QCJAFOTDSA-N
MW238.33 g/mol
LogP2.58
Rot. Bonds2

About ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate

ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate (PubChem CID 57379455) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
PubChem CID57379455
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@@H]2CCCC[C@]12O
InChIInChI=1S/C14H22O3/c1-2-17-13(15)10-12-8-5-7-11-6-3-4-9-14(11,12)16/h10-11,16H,2-9H2,1H3/b12-10+/t11-,14+/m0/s1
InChIKeyYWTKKDNGCWPUSY-QCJAFOTDSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]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

ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate
CID 11694282
ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate
CID 177428792
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl (2Z)-2-(2-tert-butylcyclopentylidene)acetate
CID 165488646
2-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylic acid
CID 137371720
ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate
CID 11064879
ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
CID 11322007
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate (CID 57379455) is ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate is CCOC(=O)/C=C1\CCC[C@@H]2CCCC[C@]12O.
What is the InChIKey of ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate?
The InChIKey is YWTKKDNGCWPUSY-QCJAFOTDSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-17-13(15)10-12-8-5-7-11-6-3-4-9-14(11,12)16/h10-11,16H,2-9H2,1H3/b12-10+/t11-,14+/m0/s1.
What are the key properties of ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate?
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate is sourced from PubChem (CID 57379455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).