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

C14H25N3 — CID 102589568

IUPAC(1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C14H25N3/c1-10(2)14-8-5-11(3)9-13(14)7-6-12(4)16-17-15/h6-7,10-14H,5,8-9H2,1-4H3/b7-6+/t11-,12+,13-,14+/m1/s1
InChIKeyCYCCXKQTEFAQMI-VEWCADAXSA-N
MW235.38 g/mol
LogP4.95
Rot. Bonds4

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

(1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 102589568) has the molecular formula C14H25N3 and a molecular weight of 235.38 g/mol. Its IUPAC name is (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID102589568
Molecular FormulaC14H25N3
Molecular Weight235.38 g/mol
Exact Mass235.20
IUPAC Name(1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C14H25N3/c1-10(2)14-8-5-11(3)9-13(14)7-6-12(4)16-17-15/h6-7,10-14H,5,8-9H2,1-4H3/b7-6+/t11-,12+,13-,14+/m1/s1
InChIKeyCYCCXKQTEFAQMI-VEWCADAXSA-N
XLogP4.95
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 54.95
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

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-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 (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane (CID 102589568) is (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1/C=C/[C@H](C)N=[N+]=[N-].
What is the InChIKey of (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is CYCCXKQTEFAQMI-VEWCADAXSA-N. The full InChI is InChI=1S/C14H25N3/c1-10(2)14-8-5-11(3)9-13(14)7-6-12(4)16-17-15/h6-7,10-14H,5,8-9H2,1-4H3/b7-6+/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 235.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-[(E,3S)-3-azidobut-1-enyl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 102589568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).