(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane

C18H27NO2 — CID 143090879

IUPAC(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane
SMILESC=C/C=C/CN1CCC(=C)/C(=C\C(OC)=C(/C)OC)CC1
InChIInChI=1S/C18H27NO2/c1-6-7-8-11-19-12-9-15(2)17(10-13-19)14-18(21-5)16(3)20-4/h6-8,14H,1-2,9-13H2,3-5H3/b8-7+,17-14-,18-16-
InChIKeyPLXDMOMUDJYCIM-ONHCOHSSSA-N
MW289.42 g/mol
LogP3.83
Rot. Bonds6

About (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane

(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane (PubChem CID 143090879) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane.

Molecular Properties

Compound Name(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane
PubChem CID143090879
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane
SMILESC=C/C=C/CN1CCC(=C)/C(=C\C(OC)=C(/C)OC)CC1
InChIInChI=1S/C18H27NO2/c1-6-7-8-11-19-12-9-15(2)17(10-13-19)14-18(21-5)16(3)20-4/h6-8,14H,1-2,9-13H2,3-5H3/b8-7+,17-14-,18-16-
InChIKeyPLXDMOMUDJYCIM-ONHCOHSSSA-N
XLogP3.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane
CID 143563977
1-[(4E)-4-[(2E)-3-methoxypenta-2,4-dienylidene]azepan-1-yl]-2-methylpropan-1-one
CID 88582830
1-[2-[(3E)-3-ethyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]azepane
CID 89584147
(3E,4Z)-3-[[(2E,4E)-hexa-2,4-dienoxy]methylidene]-N-prop-2-enyl-N-propylhepta-4,6-dien-1-amine
CID 118059284
1-[2-(3-Ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane
CID 123824891
3-[Ethyl(methyl)amino]propyl-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-dimethylazanium
CID 123996601
(5E)-N-butyl-7-methoxy-N-methyl-4-methylideneocta-5,7-dien-1-amine
CID 139419803
N-methyl-N-[[(3Z,5Z,9E)-2-methyl-8-methylidene-2,7-dihydrooxecin-9-yl]methyl]prop-2-en-1-amine
CID 139539958
(4E)-4-[(3E)-3-methoxyhexa-3,5-dien-2-ylidene]azepane
CID 143148144
1-[4-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]oxybutyl]azepane
CID 144586263
ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine
CID 145352662
N-ethyl-N-[[(3Z,5E,7E,10E)-7-methoxy-5-methyl-4-prop-1-en-2-yl-1-oxacycloundeca-3,5,7,10-tetraen-3-yl]methyl]butan-1-amine
CID 144829959

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane?
The IUPAC name of (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane (CID 143090879) is (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane.
What is the SMILES notation for (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane?
The canonical SMILES for (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane is C=C/C=C/CN1CCC(=C)/C(=C\C(OC)=C(/C)OC)CC1.
What is the InChIKey of (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane?
The InChIKey is PLXDMOMUDJYCIM-ONHCOHSSSA-N. The full InChI is InChI=1S/C18H27NO2/c1-6-7-8-11-19-12-9-15(2)17(10-13-19)14-18(21-5)16(3)20-4/h6-8,14H,1-2,9-13H2,3-5H3/b8-7+,17-14-,18-16-.
What are the key properties of (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane?
(4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane has a molecular weight of 289.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1-[(2E)-penta-2,4-dienyl]azepane is sourced from PubChem (CID 143090879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).