N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine

C9H13N — CID 130441084

IUPACN-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(C)\C=C/C
InChIInChI=1S/C9H13N/c1-5-7-8(3)9(6-2)10-4/h5-7H,2,4H2,1,3H3/b7-5-,9-8+
InChIKeyBWTRMXSNQYUWOG-SUHGFZJFSA-N
MW135.21 g/mol
LogP2.72
Rot. Bonds3

About N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine

N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine (PubChem CID 130441084) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine
PubChem CID130441084
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC NameN-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(C)\C=C/C
InChIInChI=1S/C9H13N/c1-5-7-8(3)9(6-2)10-4/h5-7H,2,4H2,1,3H3/b7-5-,9-8+
InChIKeyBWTRMXSNQYUWOG-SUHGFZJFSA-N
XLogP2.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine?
The IUPAC name of N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine (CID 130441084) is N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(C)\C=C/C.
What is the InChIKey of N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine?
The InChIKey is BWTRMXSNQYUWOG-SUHGFZJFSA-N. The full InChI is InChI=1S/C9H13N/c1-5-7-8(3)9(6-2)10-4/h5-7H,2,4H2,1,3H3/b7-5-,9-8+.
What are the key properties of N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine?
N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine has a molecular weight of 135.21 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 130441084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).