(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane

C13H21NO — CID 143148144

IUPAC(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane
SMILESC=C/C=C(OC)\C(C)=C1/CCCNCC1
InChIInChI=1S/C13H21NO/c1-4-6-13(15-3)11(2)12-7-5-9-14-10-8-12/h4,6,14H,1,5,7-10H2,2-3H3/b12-11+,13-6+
InChIKeyZTWALFKXJRAWSA-KWKHWOPJSA-N
MW207.32 g/mol
LogP2.79
Rot. Bonds3

About (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane

(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane (PubChem CID 143148144) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane.

Molecular Properties

Compound Name(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane
PubChem CID143148144
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane
SMILESC=C/C=C(OC)\C(C)=C1/CCCNCC1
InChIInChI=1S/C13H21NO/c1-4-6-13(15-3)11(2)12-7-5-9-14-10-8-12/h4,6,14H,1,5,7-10H2,2-3H3/b12-11+,13-6+
InChIKeyZTWALFKXJRAWSA-KWKHWOPJSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.79
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

2-(6-Fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine
CID 134386201
(3Z,5E)-5-methoxy-N,4-dimethylocta-3,5,7-trien-1-amine
CID 89363688
(4Z,6E)-6-methoxy-N-methylocta-4,6-dien-1-amine
CID 90444789
3-ethylidene-4-(1-methoxyprop-2-enylidene)-N-propylcyclohexan-1-amine
CID 123227496
3-ethyl-6-methoxy-N-(5-methylhex-5-enyl)hepta-3,5-dien-1-amine
CID 123331927
6-methoxy-N-methylocta-4,6-dien-1-amine
CID 123371000
3-(5-Methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine
CID 129210426
1-(3-methoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 142147408
2-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylethanamine
CID 142207085
ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
CID 142207298
N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
CID 142256390
(4Z)-6-methoxy-N-methyl-3-methylidenehepta-4,6-dien-1-amine
CID 142872854

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane?
The IUPAC name of (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane (CID 143148144) is (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane.
What is the SMILES notation for (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane?
The canonical SMILES for (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane is C=C/C=C(OC)\C(C)=C1/CCCNCC1.
What is the InChIKey of (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane?
The InChIKey is ZTWALFKXJRAWSA-KWKHWOPJSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-6-13(15-3)11(2)12-7-5-9-14-10-8-12/h4,6,14H,1,5,7-10H2,2-3H3/b12-11+,13-6+.
What are the key properties of (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane?
(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane has a molecular weight of 207.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane is sourced from PubChem (CID 143148144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).