(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile

C17H21NO — CID 11161155

IUPAC(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
SMILESC=CCC[C@]1(C)C=CC(=O)[C@]2(C#N)[C@H]1CC=C[C@@H]2C
InChIInChI=1S/C17H21NO/c1-4-5-10-16(3)11-9-15(19)17(12-18)13(2)7-6-8-14(16)17/h4,6-7,9,11,13-14H,1,5,8,10H2,2-3H3/t13-,14-,16+,17-/m0/s1
InChIKeyMYATUYUKNGTACB-DIECFANBSA-N
MW255.36 g/mol
LogP3.82
Rot. Bonds3

About (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile

(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile (PubChem CID 11161155) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
PubChem CID11161155
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
SMILESC=CCC[C@]1(C)C=CC(=O)[C@]2(C#N)[C@H]1CC=C[C@@H]2C
InChIInChI=1S/C17H21NO/c1-4-5-10-16(3)11-9-15(19)17(12-18)13(2)7-6-8-14(16)17/h4,6-7,9,11,13-14H,1,5,8,10H2,2-3H3/t13-,14-,16+,17-/m0/s1
InChIKeyMYATUYUKNGTACB-DIECFANBSA-N
XLogP3.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.82
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

(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
CID 11694148
ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate
CID 11022615
(4S)-4-methyl-4-pent-4-enylcyclopent-2-en-1-one
CID 42643548
2-but-3-enyl-6-methylcyclohexa-1,3-diene
CID 143907191
3-ethenyl-4-methylcyclopentene
CID 143683311
(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 135022639
(4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one
CID 163067199
CID 163394400
CID 163394400
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
(5R,6S)-5-methyl-5-prop-2-enyltetracyclo[7.3.1.17,11.01,6]tetradec-2-en-4-one
CID 102318467
(4aR,7R,8S,8aR)-8-ethenyl-7,8-dimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile
CID 10399017

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
The IUPAC name of (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile (CID 11161155) is (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile.
What is the SMILES notation for (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
The canonical SMILES for (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile is C=CCC[C@]1(C)C=CC(=O)[C@]2(C#N)[C@H]1CC=C[C@@H]2C.
What is the InChIKey of (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
The InChIKey is MYATUYUKNGTACB-DIECFANBSA-N. The full InChI is InChI=1S/C17H21NO/c1-4-5-10-16(3)11-9-15(19)17(12-18)13(2)7-6-8-14(16)17/h4,6-7,9,11,13-14H,1,5,8,10H2,2-3H3/t13-,14-,16+,17-/m0/s1.
What are the key properties of (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile?
(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile is sourced from PubChem (CID 11161155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).