(1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane

C16H27N3 — CID 102589571

IUPAC(1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/C=C/[C@@H](C)N=[N+]=[N-]
InChIInChI=1S/C16H27N3/c1-12(2)16-10-9-13(3)11-15(16)8-6-5-7-14(4)18-19-17/h5-8,12-16H,9-11H2,1-4H3/b7-5+,8-6+/t13-,14-,15-,16+/m1/s1
InChIKeyCKAZGPOSOSUEIM-YVGZTKCISA-N
MW261.41 g/mol
LogP5.51
Rot. Bonds5

About (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane

(1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 102589571) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID102589571
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/C=C/[C@@H](C)N=[N+]=[N-]
InChIInChI=1S/C16H27N3/c1-12(2)16-10-9-13(3)11-15(16)8-6-5-7-14(4)18-19-17/h5-8,12-16H,9-11H2,1-4H3/b7-5+,8-6+/t13-,14-,15-,16+/m1/s1
InChIKeyCKAZGPOSOSUEIM-YVGZTKCISA-N
XLogP5.51
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.41
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 134984942
(1S,2S,4R)-2-[(E,3R)-3-azido-4,4-dimethylpent-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 101774338
(1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 102589568
(1S,2S,4R)-2-[(1E,3E,5S)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
CID 102589570
(1S,2S,4R)-2-[(3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 177436004
(1S,2S,4R)-2-[(3R)-3-azido-4,4-dimethylpent-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 177619847

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane (CID 102589571) is (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/C=C/[C@@H](C)N=[N+]=[N-].
What is the InChIKey of (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is CKAZGPOSOSUEIM-YVGZTKCISA-N. The full InChI is InChI=1S/C16H27N3/c1-12(2)16-10-9-13(3)11-15(16)8-6-5-7-14(4)18-19-17/h5-8,12-16H,9-11H2,1-4H3/b7-5+,8-6+/t13-,14-,15-,16+/m1/s1.
What are the key properties of (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 261.41 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 102589571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).