(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile

C15H23N — CID 134965391

IUPAC(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)(C#N)[C@H]12
InChIInChI=1S/C15H23N/c1-11-6-5-8-14(2,3)12-7-9-15(4,10-16)13(11)12/h12-13H,1,5-9H2,2-4H3/t12-,13-,15+/m1/s1
InChIKeyVLHIFZSLHKJPSK-NFAWXSAZSA-N
MW217.36 g/mol
LogP4.31
Rot. Bonds

About (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile

(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile (PubChem CID 134965391) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile.

Molecular Properties

Compound Name(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile
PubChem CID134965391
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)(C#N)[C@H]12
InChIInChI=1S/C15H23N/c1-11-6-5-8-14(2,3)12-7-9-15(4,10-16)13(11)12/h12-13H,1,5-9H2,2-4H3/t12-,13-,15+/m1/s1
InChIKeyVLHIFZSLHKJPSK-NFAWXSAZSA-N
XLogP4.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid
CID 102342706
(2S,3aS,6aS)-2-hydroxy-3-[(1R)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 177406336
(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
CID 102243857
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 71402169
(3aR,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 163188348
(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193344
7a-methyl-4-methylidene-3-(2-methylpropyl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 71365257
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
N-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-N-ethylethanamine
CID 11085067
(2R,4aS,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163193268

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile?
The IUPAC name of (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile (CID 134965391) is (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile.
What is the SMILES notation for (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile?
The canonical SMILES for (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)(C#N)[C@H]12.
What is the InChIKey of (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile?
The InChIKey is VLHIFZSLHKJPSK-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H23N/c1-11-6-5-8-14(2,3)12-7-9-15(4,10-16)13(11)12/h12-13H,1,5-9H2,2-4H3/t12-,13-,15+/m1/s1.
What are the key properties of (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile?
(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile has a molecular weight of 217.36 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile is sourced from PubChem (CID 134965391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).