(2E)-2-ethylidene-5-methyl-3-methyliminohexanal

C10H17NO — CID 144726212

IUPAC(2E)-2-ethylidene-5-methyl-3-methyliminohexanal
SMILESC/C=C(C=O)\C(CC(C)C)=N\C
InChIInChI=1S/C10H17NO/c1-5-9(7-12)10(11-4)6-8(2)3/h5,7-8H,6H2,1-4H3/b9-5-,11-10+
InChIKeyYPLJHAPOZYGXOE-CLYWSLGHSA-N
MW167.25 g/mol
LogP2.25
Rot. Bonds4

About (2E)-2-ethylidene-5-methyl-3-methyliminohexanal

(2E)-2-ethylidene-5-methyl-3-methyliminohexanal (PubChem CID 144726212) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2E)-2-ethylidene-5-methyl-3-methyliminohexanal.

Molecular Properties

Compound Name(2E)-2-ethylidene-5-methyl-3-methyliminohexanal
PubChem CID144726212
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2E)-2-ethylidene-5-methyl-3-methyliminohexanal
SMILESC/C=C(C=O)\C(CC(C)C)=N\C
InChIInChI=1S/C10H17NO/c1-5-9(7-12)10(11-4)6-8(2)3/h5,7-8H,6H2,1-4H3/b9-5-,11-10+
InChIKeyYPLJHAPOZYGXOE-CLYWSLGHSA-N
XLogP2.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-5-methyl-3-methyliminohexanal?
The IUPAC name of (2E)-2-ethylidene-5-methyl-3-methyliminohexanal (CID 144726212) is (2E)-2-ethylidene-5-methyl-3-methyliminohexanal.
What is the SMILES notation for (2E)-2-ethylidene-5-methyl-3-methyliminohexanal?
The canonical SMILES for (2E)-2-ethylidene-5-methyl-3-methyliminohexanal is C/C=C(C=O)\C(CC(C)C)=N\C.
What is the InChIKey of (2E)-2-ethylidene-5-methyl-3-methyliminohexanal?
The InChIKey is YPLJHAPOZYGXOE-CLYWSLGHSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-9(7-12)10(11-4)6-8(2)3/h5,7-8H,6H2,1-4H3/b9-5-,11-10+.
What are the key properties of (2E)-2-ethylidene-5-methyl-3-methyliminohexanal?
(2E)-2-ethylidene-5-methyl-3-methyliminohexanal has a molecular weight of 167.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-5-methyl-3-methyliminohexanal is sourced from PubChem (CID 144726212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).