ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine

C14H23NO — CID 142929004

IUPACethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
SMILESC=C/C(=C\C=C\OC)C1=CCNCC1.CC
InChIInChI=1S/C12H17NO.C2H6/c1-3-11(5-4-10-14-2)12-6-8-13-9-7-12;1-2/h3-6,10,13H,1,7-9H2,2H3;1-2H3/b10-4+,11-5+;
InChIKeyPQCRZKMMLOLBJX-DVHWKNMOSA-N
MW221.34 g/mol
LogP3.20
Rot. Bonds4

About ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine

ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 142929004) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Nameethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
PubChem CID142929004
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
SMILESC=C/C(=C\C=C\OC)C1=CCNCC1.CC
InChIInChI=1S/C12H17NO.C2H6/c1-3-11(5-4-10-14-2)12-6-8-13-9-7-12;1-2/h3-6,10,13H,1,7-9H2,2H3;1-2H3/b10-4+,11-5+;
InChIKeyPQCRZKMMLOLBJX-DVHWKNMOSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-6-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1,2-dihydropyridine
CID 175061714
1-Methoxy-4-(3-n-propylamino)propyl-1,4-cyclohexadiene
CID 13650421
1-methanidyl-4,5-bis[(E)-2-methoxyethenyl]-1,2,3,6-tetrahydropyridin-1-ium
CID 57762744
N-propan-2-yl-6,7-dihydrocyclopenta[c]pyran-5-amine
CID 68136280
4,5-bis[(E)-2-methoxyethenyl]-1,2,3,6-tetrahydropyridine
CID 89122699
N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine
CID 89311458
1-Methanidyl-4,5-bis(2-methoxyethenyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 91452755
1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine
CID 91457481
3-ethyl-6-methoxy-N-(5-methylhex-5-enyl)hepta-3,5-dien-1-amine
CID 123331927
4-Hexa-2,4-dien-3-yl-1,2,3,6-tetrahydropyridine
CID 123651212
(Z)-N-(3-methoxypropyl)-2-methylidenehex-3-en-1-amine
CID 132175166
(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine
CID 134268221

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine (CID 142929004) is ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine is C=C/C(=C\C=C\OC)C1=CCNCC1.CC.
What is the InChIKey of ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is PQCRZKMMLOLBJX-DVHWKNMOSA-N. The full InChI is InChI=1S/C12H17NO.C2H6/c1-3-11(5-4-10-14-2)12-6-8-13-9-7-12;1-2/h3-6,10,13H,1,7-9H2,2H3;1-2H3/b10-4+,11-5+;.
What are the key properties of ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine?
ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 221.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 142929004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).