N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane

C17H27NO — CID 142282580

IUPACN-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane
SMILESC=C(/C=N\C(=C)C(=C)/C=C\C(=C)OC)CC.CCC
InChIInChI=1S/C14H19NO.C3H8/c1-7-11(2)10-15-14(5)12(3)8-9-13(4)16-6;1-3-2/h8-10H,2-5,7H2,1,6H3;3H2,1-2H3/b9-8-,15-10+;
InChIKeyAAYMCOCIUHSSIL-UZVSKMOGSA-N
MW261.41 g/mol
LogP5.23
Rot. Bonds7

About N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane

N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane (PubChem CID 142282580) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane.

Molecular Properties

Compound NameN-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane
PubChem CID142282580
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane
SMILESC=C(/C=N\C(=C)C(=C)/C=C\C(=C)OC)CC.CCC
InChIInChI=1S/C14H19NO.C3H8/c1-7-11(2)10-15-14(5)12(3)8-9-13(4)16-6;1-3-2/h8-10H,2-5,7H2,1,6H3;3H2,1-2H3/b9-8-,15-10+;
InChIKeyAAYMCOCIUHSSIL-UZVSKMOGSA-N
XLogP5.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.41
LogP ≤ 55.23
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane?
The IUPAC name of N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane (CID 142282580) is N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane.
What is the SMILES notation for N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane?
The canonical SMILES for N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane is C=C(/C=N\C(=C)C(=C)/C=C\C(=C)OC)CC.CCC.
What is the InChIKey of N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane?
The InChIKey is AAYMCOCIUHSSIL-UZVSKMOGSA-N. The full InChI is InChI=1S/C14H19NO.C3H8/c1-7-11(2)10-15-14(5)12(3)8-9-13(4)16-6;1-3-2/h8-10H,2-5,7H2,1,6H3;3H2,1-2H3/b9-8-,15-10+;.
What are the key properties of N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane?
N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane has a molecular weight of 261.41 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-6-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylidenebutan-1-imine;propane is sourced from PubChem (CID 142282580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).