6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine

C17H27NO — CID 91201251

IUPAC6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine
SMILESCOC1=CCC(C(C)=CCC/C(C)=N/C(C)C)C=C1
InChIInChI=1S/C17H27NO/c1-13(2)18-15(4)8-6-7-14(3)16-9-11-17(19-5)12-10-16/h7,9,11-13,16H,6,8,10H2,1-5H3/b14-7?,18-15+
InChIKeyAJDIIYOXNRYAMJ-WQXBMBEASA-N
MW261.41 g/mol
LogP4.69
Rot. Bonds6

About 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine

6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine (PubChem CID 91201251) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine.

Molecular Properties

Compound Name6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine
PubChem CID91201251
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine
SMILESCOC1=CCC(C(C)=CCC/C(C)=N/C(C)C)C=C1
InChIInChI=1S/C17H27NO/c1-13(2)18-15(4)8-6-7-14(3)16-9-11-17(19-5)12-10-16/h7,9,11-13,16H,6,8,10H2,1-5H3/b14-7?,18-15+
InChIKeyAJDIIYOXNRYAMJ-WQXBMBEASA-N
XLogP4.69
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine?
The IUPAC name of 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine (CID 91201251) is 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine.
What is the SMILES notation for 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine?
The canonical SMILES for 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine is COC1=CCC(C(C)=CCC/C(C)=N/C(C)C)C=C1.
What is the InChIKey of 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine?
The InChIKey is AJDIIYOXNRYAMJ-WQXBMBEASA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)18-15(4)8-6-7-14(3)16-9-11-17(19-5)12-10-16/h7,9,11-13,16H,6,8,10H2,1-5H3/b14-7?,18-15+.
What are the key properties of 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine?
6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine has a molecular weight of 261.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine is sourced from PubChem (CID 91201251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).