(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile

C16H21NO — CID 125113831

IUPAC(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
SMILESC=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@@]2(C)[C@@H](C#N)C1
InChIInChI=1S/C16H21NO/c1-10(2)12-7-13(9-17)16(4)6-5-15(18)11(3)14(16)8-12/h12-13H,1,5-8H2,2-4H3/t12-,13+,16-/m0/s1
InChIKeyMMKMHYLQDHHMMA-ZENOOKHLSA-N
MW243.35 g/mol
LogP3.80
Rot. Bonds1

About (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile

(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile (PubChem CID 125113831) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
PubChem CID125113831
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
SMILESC=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@@]2(C)[C@@H](C#N)C1
InChIInChI=1S/C16H21NO/c1-10(2)12-7-13(9-17)16(4)6-5-15(18)11(3)14(16)8-12/h12-13H,1,5-8H2,2-4H3/t12-,13+,16-/m0/s1
InChIKeyMMKMHYLQDHHMMA-ZENOOKHLSA-N
XLogP3.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.80
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

(1R,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113830
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile
CID 125113976
(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 163051234
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
(5R)-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 146481186
(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 142265754
2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130151825
ethyl (4S,9aS)-9a-methyl-2,7-dioxo-4-prop-1-en-2-yl-4,5,8,9-tetrahydro-3H-1-benzoxepine-6-carboxylate
CID 101179230
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
The IUPAC name of (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile (CID 125113831) is (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
The canonical SMILES for (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile is C=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@@]2(C)[C@@H](C#N)C1.
What is the InChIKey of (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
The InChIKey is MMKMHYLQDHHMMA-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H21NO/c1-10(2)12-7-13(9-17)16(4)6-5-15(18)11(3)14(16)8-12/h12-13H,1,5-8H2,2-4H3/t12-,13+,16-/m0/s1.
What are the key properties of (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 125113831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).