N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine

C11H17N — CID 149185401

IUPACN-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine
SMILESC#C/C=C\[C@H](C)C(C)C/N=C/C
InChIInChI=1S/C11H17N/c1-5-7-8-10(3)11(4)9-12-6-2/h1,6-8,10-11H,9H2,2-4H3/b8-7-,12-6+/t10-,11?/m0/s1
InChIKeyXBTVREPBABNDBE-OFKKCGHVSA-N
MW163.26 g/mol
LogP2.54
Rot. Bonds4

About N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine

N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine (PubChem CID 149185401) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine.

Molecular Properties

Compound NameN-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine
PubChem CID149185401
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC NameN-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine
SMILESC#C/C=C\[C@H](C)C(C)C/N=C/C
InChIInChI=1S/C11H17N/c1-5-7-8-10(3)11(4)9-12-6-2/h1,6-8,10-11H,9H2,2-4H3/b8-7-,12-6+/t10-,11?/m0/s1
InChIKeyXBTVREPBABNDBE-OFKKCGHVSA-N
XLogP2.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine?
The IUPAC name of N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine (CID 149185401) is N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine.
What is the SMILES notation for N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine?
The canonical SMILES for N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine is C#C/C=C\[C@H](C)C(C)C/N=C/C.
What is the InChIKey of N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine?
The InChIKey is XBTVREPBABNDBE-OFKKCGHVSA-N. The full InChI is InChI=1S/C11H17N/c1-5-7-8-10(3)11(4)9-12-6-2/h1,6-8,10-11H,9H2,2-4H3/b8-7-,12-6+/t10-,11?/m0/s1.
What are the key properties of N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine?
N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine has a molecular weight of 163.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3S)-2,3-dimethylhept-4-en-6-ynyl]ethanimine is sourced from PubChem (CID 149185401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).