(1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene

C13H22O — CID 12000182

IUPAC(1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene
SMILESCCCC/C=C/C=C\OCC=C(C)C
InChIInChI=1S/C13H22O/c1-4-5-6-7-8-9-11-14-12-10-13(2)3/h7-11H,4-6,12H2,1-3H3/b8-7+,11-9-
InChIKeyNWYSTWDXOOJUSK-OHFYBLQUSA-N
MW194.32 g/mol
LogP4.23
Rot. Bonds7

About (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene

(1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene (PubChem CID 12000182) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene.

Molecular Properties

Compound Name(1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene
PubChem CID12000182
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene
SMILESCCCC/C=C/C=C\OCC=C(C)C
InChIInChI=1S/C13H22O/c1-4-5-6-7-8-9-11-14-12-10-13(2)3/h7-11H,4-6,12H2,1-3H3/b8-7+,11-9-
InChIKeyNWYSTWDXOOJUSK-OHFYBLQUSA-N
XLogP4.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-[(E)-hept-1-enoxy]-3,7-dimethylocta-2,6-diene
CID 21082896
1-hexoxyocta-1,3-diene
CID 149151620
(1Z,3E)-1-[(E)-but-2-enoxy]undeca-1,3-diene
CID 101411417
octa-1,3-dienyl acetate
CID 54107935
1-nona-1,3-dienoxynona-1,3-diene
CID 57138043
methyl-tris(octa-1,3-dienoxy)silane
CID 87835037
(3E,5E)-deca-3,5-dien-1-ol
CID 118460601
(1E)-octa-1,3-dien-1-ol
CID 154003406
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(5Z,7Z)-dodeca-5,7-dien-1-ol
CID 5365645
2,3-dimethyltrideca-2,4,6,8-tetraene
CID 173035438

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene?
The IUPAC name of (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene (CID 12000182) is (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene.
What is the SMILES notation for (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene?
The canonical SMILES for (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene is CCCC/C=C/C=C\OCC=C(C)C.
What is the InChIKey of (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene?
The InChIKey is NWYSTWDXOOJUSK-OHFYBLQUSA-N. The full InChI is InChI=1S/C13H22O/c1-4-5-6-7-8-9-11-14-12-10-13(2)3/h7-11H,4-6,12H2,1-3H3/b8-7+,11-9-.
What are the key properties of (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene?
(1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene has a molecular weight of 194.32 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-(3-methylbut-2-enoxy)octa-1,3-diene is sourced from PubChem (CID 12000182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).