trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane

C16H29N3 — CID 134984942

IUPACtrans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCC[C@@H](/C=C/C1C[C@H](C)CC[C@H]1C(C)C)N=[N+]=[N-]
InChIInChI=1S/C16H29N3/c1-5-6-15(18-19-17)9-8-14-11-13(4)7-10-16(14)12(2)3/h8-9,12-16H,5-7,10-11H2,1-4H3/b9-8+/t13-,14?,15+,16+/m1/s1
InChIKeyYWZQDAWXCMPQNV-WDBATGLQSA-N
MW263.43 g/mol
LogP5.73
Rot. Bonds6

About trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane

trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 134984942) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Nametrans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID134984942
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Nametrans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCC[C@@H](/C=C/C1C[C@H](C)CC[C@H]1C(C)C)N=[N+]=[N-]
InChIInChI=1S/C16H29N3/c1-5-6-15(18-19-17)9-8-14-11-13(4)7-10-16(14)12(2)3/h8-9,12-16H,5-7,10-11H2,1-4H3/b9-8+/t13-,14?,15+,16+/m1/s1
InChIKeyYWZQDAWXCMPQNV-WDBATGLQSA-N
XLogP5.73
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.43
LogP ≤ 55.73
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene
CID 59076509
1-(azidomethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 118281703
1-(azidomethyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 132044625
(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-[(E,3S)-3-azido-3-methyloct-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 102589569
(1S,2S,4R)-2-[(1E,3E,5S)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
CID 102589570
(1S,2S,4R)-2-[(1E,3E,5R)-5-azidohexa-1,3-dienyl]-4-methyl-1-propan-2-ylcyclohexane
CID 102589571
(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 trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane (CID 134984942) is trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane is CCC[C@@H](/C=C/C1C[C@H](C)CC[C@H]1C(C)C)N=[N+]=[N-].
What is the InChIKey of trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is YWZQDAWXCMPQNV-WDBATGLQSA-N. The full InChI is InChI=1S/C16H29N3/c1-5-6-15(18-19-17)9-8-14-11-13(4)7-10-16(14)12(2)3/h8-9,12-16H,5-7,10-11H2,1-4H3/b9-8+/t13-,14?,15+,16+/m1/s1.
What are the key properties of trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 263.43 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 134984942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).