(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal

C13H21NO — CID 146200224

IUPAC(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal
SMILESC=C/C(NC)=C(CC=O)\C(=C/C)C(C)C
InChIInChI=1S/C13H21NO/c1-6-11(10(3)4)12(8-9-15)13(7-2)14-5/h6-7,9-10,14H,2,8H2,1,3-5H3/b11-6-,13-12+
InChIKeyYLULAWPXGONDQL-PMTUYOFDSA-N
MW207.32 g/mol
LogP2.84
Rot. Bonds6

About (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal

(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal (PubChem CID 146200224) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal
PubChem CID146200224
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal
SMILESC=C/C(NC)=C(CC=O)\C(=C/C)C(C)C
InChIInChI=1S/C13H21NO/c1-6-11(10(3)4)12(8-9-15)13(7-2)14-5/h6-7,9-10,14H,2,8H2,1,3-5H3/b11-6-,13-12+
InChIKeyYLULAWPXGONDQL-PMTUYOFDSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal?
The IUPAC name of (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal (CID 146200224) is (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal.
What is the SMILES notation for (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal?
The canonical SMILES for (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal is C=C/C(NC)=C(CC=O)\C(=C/C)C(C)C.
What is the InChIKey of (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal?
The InChIKey is YLULAWPXGONDQL-PMTUYOFDSA-N. The full InChI is InChI=1S/C13H21NO/c1-6-11(10(3)4)12(8-9-15)13(7-2)14-5/h6-7,9-10,14H,2,8H2,1,3-5H3/b11-6-,13-12+.
What are the key properties of (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal?
(3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal has a molecular weight of 207.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(methylamino)-3-[(Z)-4-methylpent-2-en-3-yl]hexa-3,5-dienal is sourced from PubChem (CID 146200224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).