2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde

C12H17NO — CID 145215911

IUPAC2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde
SMILESC=C/C=C(\C=C)CCC(=C)NCC=O
InChIInChI=1S/C12H17NO/c1-4-6-12(5-2)8-7-11(3)13-9-10-14/h4-6,10,13H,1-3,7-9H2/b12-6+
InChIKeyMLENIVFZRDVPGN-WUXMJOGZSA-N
MW191.27 g/mol
LogP2.37
Rot. Bonds8

About 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde

2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde (PubChem CID 145215911) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde
PubChem CID145215911
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde
SMILESC=C/C=C(\C=C)CCC(=C)NCC=O
InChIInChI=1S/C12H17NO/c1-4-6-12(5-2)8-7-11(3)13-9-10-14/h4-6,10,13H,1-3,7-9H2/b12-6+
InChIKeyMLENIVFZRDVPGN-WUXMJOGZSA-N
XLogP2.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.37
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 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde?
The IUPAC name of 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde (CID 145215911) is 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde.
What is the SMILES notation for 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde?
The canonical SMILES for 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde is C=C/C=C(\C=C)CCC(=C)NCC=O.
What is the InChIKey of 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde?
The InChIKey is MLENIVFZRDVPGN-WUXMJOGZSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-6-12(5-2)8-7-11(3)13-9-10-14/h4-6,10,13H,1-3,7-9H2/b12-6+.
What are the key properties of 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde?
2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde has a molecular weight of 191.27 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-ethenylocta-1,5,7-trien-2-yl]amino]acetaldehyde is sourced from PubChem (CID 145215911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).