(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide

C17H27NO — CID 46846600

IUPAC(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide
SMILESCC1=C2[C@H](/C=C(\C)C(=O)N(C)C)CC[C@@H](C)[C@H]2CC1
InChIInChI=1S/C17H27NO/c1-11-6-8-14(10-13(3)17(19)18(4)5)16-12(2)7-9-15(11)16/h10-11,14-15H,6-9H2,1-5H3/b13-10+/t11-,14+,15-/m1/s1
InChIKeySKOSWJXUJIZPKO-BIPQPYMZSA-N
MW261.41 g/mol
LogP3.79
Rot. Bonds2

About (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide

(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide (PubChem CID 46846600) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide
PubChem CID46846600
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide
SMILESCC1=C2[C@H](/C=C(\C)C(=O)N(C)C)CC[C@@H](C)[C@H]2CC1
InChIInChI=1S/C17H27NO/c1-11-6-8-14(10-13(3)17(19)18(4)5)16-12(2)7-9-15(11)16/h10-11,14-15H,6-9H2,1-5H3/b13-10+/t11-,14+,15-/m1/s1
InChIKeySKOSWJXUJIZPKO-BIPQPYMZSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide?
The IUPAC name of (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide (CID 46846600) is (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide?
The canonical SMILES for (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide is CC1=C2[C@H](/C=C(\C)C(=O)N(C)C)CC[C@@H](C)[C@H]2CC1.
What is the InChIKey of (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide?
The InChIKey is SKOSWJXUJIZPKO-BIPQPYMZSA-N. The full InChI is InChI=1S/C17H27NO/c1-11-6-8-14(10-13(3)17(19)18(4)5)16-12(2)7-9-15(11)16/h10-11,14-15H,6-9H2,1-5H3/b13-10+/t11-,14+,15-/m1/s1.
What are the key properties of (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide?
(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide has a molecular weight of 261.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-N,N,2-trimethylprop-2-enamide is sourced from PubChem (CID 46846600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).