(4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene

C14H21N — CID 123839537

IUPAC(4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene
SMILES[C-]#[N+]C(C)(C)CC1=CC[C@@H](C(=C)C)CC1
InChIInChI=1S/C14H21N/c1-11(2)13-8-6-12(7-9-13)10-14(3,4)15-5/h6,13H,1,7-10H2,2-4H3/t13-/m1/s1
InChIKeyFGLHCTUXVWWVQG-CYBMUJFWSA-N
MW203.33 g/mol
LogP4.38
Rot. Bonds3

About (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene

(4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene (PubChem CID 123839537) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene
PubChem CID123839537
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene
SMILES[C-]#[N+]C(C)(C)CC1=CC[C@@H](C(=C)C)CC1
InChIInChI=1S/C14H21N/c1-11(2)13-8-6-12(7-9-13)10-14(3,4)15-5/h6,13H,1,7-10H2,2-4H3/t13-/m1/s1
InChIKeyFGLHCTUXVWWVQG-CYBMUJFWSA-N
XLogP4.38
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Isocyanotheonellin
CID 11368241
(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 11390413
3-Cyclohexene-1-methanamine, alpha,alpha,4-trimethyl-
CID 547150
N-[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]methanimine
CID 15173163
(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
(S)-2-(4-Methylcyclohex-3-en-1-yl)propan-2-amine
CID 15736831
1-Methyl-4-(propan-2-yl)cyclohex-3-en-1-amine
CID 129834359
(4S)-4-(2-azidopropan-2-yl)-1-methylcyclohexene
CID 135030611
1-Isopropyl-4-isothiocyanato-4-methylcyclohex-1-ene
CID 155666226
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 14658574
4-(2-Azido-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 134860258
(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
CID 164666388

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene (CID 123839537) is (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene is [C-]#[N+]C(C)(C)CC1=CC[C@@H](C(=C)C)CC1.
What is the InChIKey of (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene?
The InChIKey is FGLHCTUXVWWVQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21N/c1-11(2)13-8-6-12(7-9-13)10-14(3,4)15-5/h6,13H,1,7-10H2,2-4H3/t13-/m1/s1.
What are the key properties of (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene?
(4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene has a molecular weight of 203.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-isocyano-2-methylpropyl)-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 123839537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).