trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol

C15H25N3O — CID 101105419

IUPACtrans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol
SMILESCCCCC#C[C@]1(O)CCCC[C@H]1CCCN=[N+]=[N-]
InChIInChI=1S/C15H25N3O/c1-2-3-4-6-11-15(19)12-7-5-9-14(15)10-8-13-17-18-16/h14,19H,2-5,7-10,12-13H2,1H3/t14-,15-/m0/s1
InChIKeyFSCWQELNAVGQFS-GJZGRUSLSA-N
MW263.38 g/mol
LogP4.19
Rot. Bonds6

About trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol

trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol (PubChem CID 101105419) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol
PubChem CID101105419
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Nametrans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol
SMILESCCCCC#C[C@]1(O)CCCC[C@H]1CCCN=[N+]=[N-]
InChIInChI=1S/C15H25N3O/c1-2-3-4-6-11-15(19)12-7-5-9-14(15)10-8-13-17-18-16/h14,19H,2-5,7-10,12-13H2,1H3/t14-,15-/m0/s1
InChIKeyFSCWQELNAVGQFS-GJZGRUSLSA-N
XLogP4.19
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol (CID 101105419) is trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol is CCCCC#C[C@]1(O)CCCC[C@H]1CCCN=[N+]=[N-].
What is the InChIKey of trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol?
The InChIKey is FSCWQELNAVGQFS-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H25N3O/c1-2-3-4-6-11-15(19)12-7-5-9-14(15)10-8-13-17-18-16/h14,19H,2-5,7-10,12-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol?
trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol has a molecular weight of 263.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-azidopropyl)-1-hex-1-ynylcyclohexan-1-ol is sourced from PubChem (CID 101105419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).