2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole

C13H18N2O — CID 142173908

IUPAC2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESC=C(/C=C\C)/C(=C\C)c1nnc(C(C)C)o1
InChIInChI=1S/C13H18N2O/c1-6-8-10(5)11(7-2)13-15-14-12(16-13)9(3)4/h6-9H,5H2,1-4H3/b8-6-,11-7+
InChIKeyOVKKLKXEXPWMFJ-FAWHLJIPSA-N
MW218.30 g/mol
LogP3.73
Rot. Bonds4

About 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole

2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 142173908) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID142173908
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESC=C(/C=C\C)/C(=C\C)c1nnc(C(C)C)o1
InChIInChI=1S/C13H18N2O/c1-6-8-10(5)11(7-2)13-15-14-12(16-13)9(3)4/h6-9H,5H2,1-4H3/b8-6-,11-7+
InChIKeyOVKKLKXEXPWMFJ-FAWHLJIPSA-N
XLogP3.73
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331096
2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole
CID 162559985
2-(4-Methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 162598357
2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3,4-oxadiazole
CID 17955419
Lithium 2-methyl-5-phenyl-1,3,4-oxadiazole
CID 59501365
2-Ethyl-5-(4-methoxycyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 70911400
2-(bromomethyl)-5-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,3,4-oxadiazole
CID 89143233
2-Cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole
CID 90758501
2-Hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
CID 123142500
2-Methyl-5-(4-methylhexa-2,4-dien-3-yl)-1,3,4-oxadiazole
CID 123258191
2-Methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole
CID 123504577
2-Cyclohexa-1,3-dien-1-yl-5-(4-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazole
CID 130252561

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole (CID 142173908) is 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole is C=C(/C=C\C)/C(=C\C)c1nnc(C(C)C)o1.
What is the InChIKey of 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is OVKKLKXEXPWMFJ-FAWHLJIPSA-N. The full InChI is InChI=1S/C13H18N2O/c1-6-8-10(5)11(7-2)13-15-14-12(16-13)9(3)4/h6-9H,5H2,1-4H3/b8-6-,11-7+.
What are the key properties of 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 218.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 142173908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).