(3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine

C11H15N — CID 123756279

IUPAC(3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine
SMILES[H]/N=C(C)/C(C#C)=C/CC(C)=CC
InChIInChI=1S/C11H15N/c1-5-9(3)7-8-11(6-2)10(4)12/h2,5,8,12H,7H2,1,3-4H3/b9-5?,11-8+,12-10+
InChIKeySALJDZFAKHCTRJ-ASZLAVCXSA-N
MW161.25 g/mol
LogP2.94
Rot. Bonds3

About (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine

(3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine (PubChem CID 123756279) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine
PubChem CID123756279
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine
SMILES[H]/N=C(C)/C(C#C)=C/CC(C)=CC
InChIInChI=1S/C11H15N/c1-5-9(3)7-8-11(6-2)10(4)12/h2,5,8,12H,7H2,1,3-4H3/b9-5?,11-8+,12-10+
InChIKeySALJDZFAKHCTRJ-ASZLAVCXSA-N
XLogP2.94
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-ethylidene-2-fluorohept-5-yn-3-imine
CID 123211965
6-Methyl-3-propan-2-ylidenehept-5-en-2-imine
CID 21319963
2,5-Dimethylhex-4-en-3-imine
CID 90866688
(Z)-3-methylhept-3-en-2-imine
CID 90869422
2-Methylhept-2-en-4-imine
CID 91215600
2-Methylcyclohepta-2,6-dien-1-imine
CID 91301963
(3E)-3,6-dimethylhepta-3,6-diene-2,5-diimine
CID 91336852
(Z)-4-methylhex-4-en-3-imine
CID 91422785
(Z)-hept-3-en-6-yn-2-imine
CID 91453242
5-Methylhex-4-en-3-imine
CID 91473946
3,6-Dimethylhepta-3,6-dien-2-imine
CID 91523155
(Z)-3-ethylhex-3-en-2-imine
CID 91585988

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine?
The IUPAC name of (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine (CID 123756279) is (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine.
What is the SMILES notation for (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine?
The canonical SMILES for (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine is [H]/N=C(C)/C(C#C)=C/CC(C)=CC.
What is the InChIKey of (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine?
The InChIKey is SALJDZFAKHCTRJ-ASZLAVCXSA-N. The full InChI is InChI=1S/C11H15N/c1-5-9(3)7-8-11(6-2)10(4)12/h2,5,8,12H,7H2,1,3-4H3/b9-5?,11-8+,12-10+.
What are the key properties of (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine?
(3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine has a molecular weight of 161.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethynyl-6-methylocta-3,6-dien-2-imine is sourced from PubChem (CID 123756279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).