(4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile

C15H21NO — CID 10399017

IUPAC(4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile
SMILESC=C[C@@]1(C)[C@H](C)CC[C@@]2(C#N)CC(=O)CC[C@@H]21
InChIInChI=1S/C15H21NO/c1-4-14(3)11(2)7-8-15(10-16)9-12(17)5-6-13(14)15/h4,11,13H,1,5-9H2,2-3H3/t11-,13-,14+,15+/m1/s1
InChIKeyIGAQOJJAGQVUMA-RZFFKMDDSA-N
MW231.34 g/mol
LogP3.49
Rot. Bonds1

About (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile

(4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile (PubChem CID 10399017) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile
PubChem CID10399017
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile
SMILESC=C[C@@]1(C)[C@H](C)CC[C@@]2(C#N)CC(=O)CC[C@@H]21
InChIInChI=1S/C15H21NO/c1-4-14(3)11(2)7-8-15(10-16)9-12(17)5-6-13(14)15/h4,11,13H,1,5-9H2,2-3H3/t11-,13-,14+,15+/m1/s1
InChIKeyIGAQOJJAGQVUMA-RZFFKMDDSA-N
XLogP3.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11943872
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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile?
The IUPAC name of (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile (CID 10399017) is (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile.
What is the SMILES notation for (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile?
The canonical SMILES for (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile is C=C[C@@]1(C)[C@H](C)CC[C@@]2(C#N)CC(=O)CC[C@@H]21.
What is the InChIKey of (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile?
The InChIKey is IGAQOJJAGQVUMA-RZFFKMDDSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-14(3)11(2)7-8-15(10-16)9-12(17)5-6-13(14)15/h4,11,13H,1,5-9H2,2-3H3/t11-,13-,14+,15+/m1/s1.
What are the key properties of (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile?
(4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile is sourced from PubChem (CID 10399017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).