(2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine

C13H17NO — CID 142886573

IUPAC(2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C)O/C=C/C=C(C)\C=C/C
InChIInChI=1S/C13H17NO/c1-4-7-12(3)8-6-11-15-13(5-2)9-10-14/h4-11,14H,2H2,1,3H3/b7-4-,11-6+,12-8-,13-9+,14-10+
InChIKeyRQVFWVYLEQOPGI-HMRQVSEQSA-N
MW203.28 g/mol
LogP3.76
Rot. Bonds6

About (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine

(2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine (PubChem CID 142886573) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine
PubChem CID142886573
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C)O/C=C/C=C(C)\C=C/C
InChIInChI=1S/C13H17NO/c1-4-7-12(3)8-6-11-15-13(5-2)9-10-14/h4-11,14H,2H2,1,3H3/b7-4-,11-6+,12-8-,13-9+,14-10+
InChIKeyRQVFWVYLEQOPGI-HMRQVSEQSA-N
XLogP3.76
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
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 (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine?
The IUPAC name of (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine (CID 142886573) is (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine?
The canonical SMILES for (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine is [H]/N=C/C=C(\C=C)O/C=C/C=C(C)\C=C/C.
What is the InChIKey of (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine?
The InChIKey is RQVFWVYLEQOPGI-HMRQVSEQSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-7-12(3)8-6-11-15-13(5-2)9-10-14/h4-11,14H,2H2,1,3H3/b7-4-,11-6+,12-8-,13-9+,14-10+.
What are the key properties of (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine?
(2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine has a molecular weight of 203.28 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienoxy]penta-2,4-dien-1-imine is sourced from PubChem (CID 142886573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).