(2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide

C14H21NO3 — CID 53257424

IUPAC(2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide
SMILESO=C(/C=C1\CC[C@@H]2CCCC(=O)[C@H]2C1)NCCO
InChIInChI=1S/C14H21NO3/c16-7-6-15-14(18)9-10-4-5-11-2-1-3-13(17)12(11)8-10/h9,11-12,16H,1-8H2,(H,15,18)/b10-9+/t11-,12-/m0/s1
InChIKeyFPVCQAWSAUTLIR-GSGCRYEPSA-N
MW251.33 g/mol
LogP1.19
Rot. Bonds3

About (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide

(2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide (PubChem CID 53257424) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name(2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide
PubChem CID53257424
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide
SMILESO=C(/C=C1\CC[C@@H]2CCCC(=O)[C@H]2C1)NCCO
InChIInChI=1S/C14H21NO3/c16-7-6-15-14(18)9-10-4-5-11-2-1-3-13(17)12(11)8-10/h9,11-12,16H,1-8H2,(H,15,18)/b10-9+/t11-,12-/m0/s1
InChIKeyFPVCQAWSAUTLIR-GSGCRYEPSA-N
XLogP1.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide
CID 53257423
(4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one
CID 53257429
(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
CID 131024388
(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione
CID 138606681
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
CID 130835373
(3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-one
CID 55301354
4-[(2-cyclohexylideneacetyl)amino]butanoic acid
CID 115729612
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide (CID 53257424) is (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide is O=C(/C=C1\CC[C@@H]2CCCC(=O)[C@H]2C1)NCCO.
What is the InChIKey of (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide?
The InChIKey is FPVCQAWSAUTLIR-GSGCRYEPSA-N. The full InChI is InChI=1S/C14H21NO3/c16-7-6-15-14(18)9-10-4-5-11-2-1-3-13(17)12(11)8-10/h9,11-12,16H,1-8H2,(H,15,18)/b10-9+/t11-,12-/m0/s1.
What are the key properties of (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide?
(2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide has a molecular weight of 251.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 53257424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).