(3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene

C16H25N — CID 643196

IUPAC(3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
SMILES[C-]#[N+][C@@H]1[C@@H](C)CC[C@@]12C=C(C(C)C)CC[C@@H]2C
InChIInChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(10-14)9-8-12(3)15(16)17-5/h10-13,15H,6-9H2,1-4H3/t12-,13-,15+,16-/m0/s1
InChIKeyCCNJROSXBCZDQI-UGQVUOCMSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

About (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene

(3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene (PubChem CID 643196) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
PubChem CID643196
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
SMILES[C-]#[N+][C@@H]1[C@@H](C)CC[C@@]12C=C(C(C)C)CC[C@@H]2C
InChIInChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(10-14)9-8-12(3)15(16)17-5/h10-13,15H,6-9H2,1-4H3/t12-,13-,15+,16-/m0/s1
InChIKeyCCNJROSXBCZDQI-UGQVUOCMSA-N
XLogP4.70
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.70
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'}

Analyze (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene with MolForge

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Launch Full Analysis

Related Compounds

(3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
CID 122180243
(1R,5S)-2-(3-isocyanobutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 123283109
(1R,5S)-2-(2-isocyanopropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 123726795
N,N,3-trimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-amine
CID 138526483
(2S,4aR)-2-isocyano-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 140795334
(3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
CID 11276305
4-Isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
CID 13946310
(3S,4R,5R,10S)-4-isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
CID 13946311
1-(5-Isocyano-6-methylheptan-2-yl)-4-methylcyclohexene
CID 20847500
(3R,3aS,8aS)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
CID 21725640
(3S,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
CID 22298465
(8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-5-yl)methyl-methylidyneazanium
CID 163097760

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene?
The IUPAC name of (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene (CID 643196) is (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene.
What is the SMILES notation for (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene?
The canonical SMILES for (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene is [C-]#[N+][C@@H]1[C@@H](C)CC[C@@]12C=C(C(C)C)CC[C@@H]2C.
What is the InChIKey of (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene?
The InChIKey is CCNJROSXBCZDQI-UGQVUOCMSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(10-14)9-8-12(3)15(16)17-5/h10-13,15H,6-9H2,1-4H3/t12-,13-,15+,16-/m0/s1.
What are the key properties of (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene?
(3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene has a molecular weight of 231.38 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,10S)-4-isocyano-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene is sourced from PubChem (CID 643196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).