(1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene

C13H22O — CID 88539087

IUPAC(1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene
SMILESCCCCO/C=C/C=C\C=C\C(C)C
InChIInChI=1S/C13H22O/c1-4-5-11-14-12-9-7-6-8-10-13(2)3/h6-10,12-13H,4-5,11H2,1-3H3/b7-6-,10-8+,12-9+
InChIKeyZQJOAWYYOHAFLG-IFLWPJKESA-N
MW194.32 g/mol
LogP4.09
Rot. Bonds7

About (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene

(1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene (PubChem CID 88539087) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene
PubChem CID88539087
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene
SMILESCCCCO/C=C/C=C\C=C\C(C)C
InChIInChI=1S/C13H22O/c1-4-5-11-14-12-9-7-6-8-10-13(2)3/h6-10,12-13H,4-5,11H2,1-3H3/b7-6-,10-8+,12-9+
InChIKeyZQJOAWYYOHAFLG-IFLWPJKESA-N
XLogP4.09
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 ≤ 54.09
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(3-methylbut-1-enoxy)propan-1-amine
CID 90709463
1-[(E)-2-chloroethenoxy]butane
CID 12540865
1-[(E)-but-1-enoxy]butane
CID 5364928
2-methylhexadeca-3,5-diene
CID 140995829
1-hexoxyocta-1,3-diene
CID 149151620
1-[2-(2-ethoxyethoxy)ethenoxy]butane
CID 73415368
(E)-2,5-dimethylhex-3-ene;(3E,5E)-2,7-dimethylocta-3,5-diene
CID 158024644
1-butoxyheptadec-1-ene
CID 173032025
1-butoxynonadec-1-ene
CID 173032007
butyl 4-methylpent-2-enoate
CID 91012872
(E)-1,4-dibutoxybut-1-ene
CID 15357022
4-butoxybut-3-en-1-amine
CID 174730615

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene?
The IUPAC name of (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene (CID 88539087) is (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene is CCCCO/C=C/C=C\C=C\C(C)C.
What is the InChIKey of (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene?
The InChIKey is ZQJOAWYYOHAFLG-IFLWPJKESA-N. The full InChI is InChI=1S/C13H22O/c1-4-5-11-14-12-9-7-6-8-10-13(2)3/h6-10,12-13H,4-5,11H2,1-3H3/b7-6-,10-8+,12-9+.
What are the key properties of (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene?
(1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene has a molecular weight of 194.32 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene is sourced from PubChem (CID 88539087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).