(2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen

C15H25NO — CID 143459090

IUPAC(2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen
SMILESC.CC/C=C/C=C(/C=O)NCC1=CCCC=C1.[H][H]
InChIInChI=1S/C14H19NO.CH4.H2/c1-2-3-5-10-14(12-16)15-11-13-8-6-4-7-9-13;;/h3,5-6,8-10,12,15H,2,4,7,11H2,1H3;1H4;1H/b5-3+,14-10-;;
InChIKeyBDGLYGZFGXBMOX-QUBUJULYSA-N
MW235.37 g/mol
LogP3.78
Rot. Bonds6

About (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen

(2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen (PubChem CID 143459090) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen.

Molecular Properties

Compound Name(2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen
PubChem CID143459090
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen
SMILESC.CC/C=C/C=C(/C=O)NCC1=CCCC=C1.[H][H]
InChIInChI=1S/C14H19NO.CH4.H2/c1-2-3-5-10-14(12-16)15-11-13-8-6-4-7-9-13;;/h3,5-6,8-10,12,15H,2,4,7,11H2,1H3;1H4;1H/b5-3+,14-10-;;
InChIKeyBDGLYGZFGXBMOX-QUBUJULYSA-N
XLogP3.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen?
The IUPAC name of (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen (CID 143459090) is (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen.
What is the SMILES notation for (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen?
The canonical SMILES for (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen is C.CC/C=C/C=C(/C=O)NCC1=CCCC=C1.[H][H].
What is the InChIKey of (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen?
The InChIKey is BDGLYGZFGXBMOX-QUBUJULYSA-N. The full InChI is InChI=1S/C14H19NO.CH4.H2/c1-2-3-5-10-14(12-16)15-11-13-8-6-4-7-9-13;;/h3,5-6,8-10,12,15H,2,4,7,11H2,1H3;1H4;1H/b5-3+,14-10-;;.
What are the key properties of (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen?
(2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen has a molecular weight of 235.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(cyclohexa-1,5-dien-1-ylmethylamino)hepta-2,4-dienal;methane;molecular hydrogen is sourced from PubChem (CID 143459090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).