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

C15H23NO3 — CID 53257423

IUPAC(2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)/C=C1/CC[C@@H]2CCCC(=O)[C@H]2C1
InChIInChI=1S/C15H23NO3/c1-16(7-8-17)15(19)10-11-5-6-12-3-2-4-14(18)13(12)9-11/h10,12-13,17H,2-9H2,1H3/b11-10-/t12-,13-/m0/s1
InChIKeyBSMVYECMNSJMGQ-XOFVUTBISA-N
MW265.35 g/mol
LogP1.53
Rot. Bonds3

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

(2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 53257423) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID53257423
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN(CCO)C(=O)/C=C1/CC[C@@H]2CCCC(=O)[C@H]2C1
InChIInChI=1S/C15H23NO3/c1-16(7-8-17)15(19)10-11-5-6-12-3-2-4-14(18)13(12)9-11/h10,12-13,17H,2-9H2,1H3/b11-10-/t12-,13-/m0/s1
InChIKeyBSMVYECMNSJMGQ-XOFVUTBISA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide (CID 53257423) is (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide is CN(CCO)C(=O)/C=C1/CC[C@@H]2CCCC(=O)[C@H]2C1.
What is the InChIKey of (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is BSMVYECMNSJMGQ-XOFVUTBISA-N. The full InChI is InChI=1S/C15H23NO3/c1-16(7-8-17)15(19)10-11-5-6-12-3-2-4-14(18)13(12)9-11/h10,12-13,17H,2-9H2,1H3/b11-10-/t12-,13-/m0/s1.
What are the key properties of (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide?
(2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 265.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 53257423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).