(3E,5Z)-3-butoxyhepta-1,3,5-triene

C11H18O — CID 142022135

IUPAC(3E,5Z)-3-butoxyhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)OCCCC
InChIInChI=1S/C11H18O/c1-4-7-9-11(6-3)12-10-8-5-2/h4,6-7,9H,3,5,8,10H2,1-2H3/b7-4-,11-9+
InChIKeyNQTKVVFANADQAA-RGSRAZRCSA-N
MW166.26 g/mol
LogP3.45
Rot. Bonds6

About (3E,5Z)-3-butoxyhepta-1,3,5-triene

(3E,5Z)-3-butoxyhepta-1,3,5-triene (PubChem CID 142022135) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3E,5Z)-3-butoxyhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-butoxyhepta-1,3,5-triene
PubChem CID142022135
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3E,5Z)-3-butoxyhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)OCCCC
InChIInChI=1S/C11H18O/c1-4-7-9-11(6-3)12-10-8-5-2/h4,6-7,9H,3,5,8,10H2,1-2H3/b7-4-,11-9+
InChIKeyNQTKVVFANADQAA-RGSRAZRCSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.45
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

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782
2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]oxirane
CID 89283730
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
3,4-dibutoxyhexa-2,4-diene
CID 141019728
butyl 2-oxo-2-(2-prop-2-enoylhydrazinyl)acetate
CID 23310975
butyl carbamate;prop-2-enamide
CID 174431220
ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene
CID 143474027
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
butyl prop-2-enoate;methyl but-2-enoate
CID 87743393
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
(3Z)-2-butoxyhexa-1,3,5-triene
CID 142368588
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-butoxyhepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-butoxyhepta-1,3,5-triene (CID 142022135) is (3E,5Z)-3-butoxyhepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-butoxyhepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-butoxyhepta-1,3,5-triene is C=C/C(=C\C=C/C)OCCCC.
What is the InChIKey of (3E,5Z)-3-butoxyhepta-1,3,5-triene?
The InChIKey is NQTKVVFANADQAA-RGSRAZRCSA-N. The full InChI is InChI=1S/C11H18O/c1-4-7-9-11(6-3)12-10-8-5-2/h4,6-7,9H,3,5,8,10H2,1-2H3/b7-4-,11-9+.
What are the key properties of (3E,5Z)-3-butoxyhepta-1,3,5-triene?
(3E,5Z)-3-butoxyhepta-1,3,5-triene has a molecular weight of 166.26 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-butoxyhepta-1,3,5-triene is sourced from PubChem (CID 142022135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).