(3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene

C9H17N3 — CID 134307665

IUPAC(3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene
SMILESC=C[C@H](C)[C@H](N=[N+]=[N-])[C@@H](C)CC
InChIInChI=1S/C9H17N3/c1-5-7(3)9(11-12-10)8(4)6-2/h5,7-9H,1,6H2,2-4H3/t7-,8-,9-/m0/s1
InChIKeySMOMQMZPOUZBAF-CIUDSAMLSA-N
MW167.26 g/mol
LogP3.53
Rot. Bonds5

About (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene

(3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene (PubChem CID 134307665) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene.

Molecular Properties

Compound Name(3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene
PubChem CID134307665
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene
SMILESC=C[C@H](C)[C@H](N=[N+]=[N-])[C@@H](C)CC
InChIInChI=1S/C9H17N3/c1-5-7(3)9(11-12-10)8(4)6-2/h5,7-9H,1,6H2,2-4H3/t7-,8-,9-/m0/s1
InChIKeySMOMQMZPOUZBAF-CIUDSAMLSA-N
XLogP3.53
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene?
The IUPAC name of (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene (CID 134307665) is (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene.
What is the SMILES notation for (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene?
The canonical SMILES for (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene is C=C[C@H](C)[C@H](N=[N+]=[N-])[C@@H](C)CC.
What is the InChIKey of (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene?
The InChIKey is SMOMQMZPOUZBAF-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-7(3)9(11-12-10)8(4)6-2/h5,7-9H,1,6H2,2-4H3/t7-,8-,9-/m0/s1.
What are the key properties of (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene?
(3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene has a molecular weight of 167.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-azido-3,5-dimethylhept-1-ene is sourced from PubChem (CID 134307665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).