(2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine

C12H19NO — CID 145237112

IUPAC(2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine
SMILESC=CC/C(C=C)=C(O)/C(C)=C\C.[H]N=C
InChIInChI=1S/C11H16O.CH3N/c1-5-8-10(7-3)11(12)9(4)6-2;1-2/h5-7,12H,1,3,8H2,2,4H3;2H,1H2/b9-6-,11-10-;
InChIKeySQYFSMPVFLBACU-YLXXVOGESA-N
MW193.29 g/mol
LogP3.79
Rot. Bonds4

About (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine

(2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine (PubChem CID 145237112) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine.

Molecular Properties

Compound Name(2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine
PubChem CID145237112
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine
SMILESC=CC/C(C=C)=C(O)/C(C)=C\C.[H]N=C
InChIInChI=1S/C11H16O.CH3N/c1-5-8-10(7-3)11(12)9(4)6-2;1-2/h5-7,12H,1,3,8H2,2,4H3;2H,1H2/b9-6-,11-10-;
InChIKeySQYFSMPVFLBACU-YLXXVOGESA-N
XLogP3.79
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 145559198
(3E,5Z)-3-(2-aminoethyl)-5-methylhepta-1,3,5-trien-4-ol
CID 145606964
(3Z)-3-ethylidene-6-methyl-4-propan-2-ylidenecyclohexa-1,5-dien-1-ol;methanamine
CID 153387748

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine?
The IUPAC name of (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine (CID 145237112) is (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine.
What is the SMILES notation for (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine?
The canonical SMILES for (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine is C=CC/C(C=C)=C(O)/C(C)=C\C.[H]N=C.
What is the InChIKey of (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine?
The InChIKey is SQYFSMPVFLBACU-YLXXVOGESA-N. The full InChI is InChI=1S/C11H16O.CH3N/c1-5-8-10(7-3)11(12)9(4)6-2;1-2/h5-7,12H,1,3,8H2,2,4H3;2H,1H2/b9-6-,11-10-;.
What are the key properties of (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine?
(2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine has a molecular weight of 193.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-ethenyl-3-methylocta-2,4,7-trien-4-ol;methanimine is sourced from PubChem (CID 145237112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).