(3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene

C17H30O — CID 88565332

IUPAC(3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene
SMILESC=C/C(=C\C(=C/C)C(C)(C)C)C(C)OCCCC
InChIInChI=1S/C17H30O/c1-8-11-12-18-14(4)15(9-2)13-16(10-3)17(5,6)7/h9-10,13-14H,2,8,11-12H2,1,3-7H3/b15-13+,16-10+
InChIKeySNEVLRIWAHWLKS-SJKDQANVSA-N
MW250.43 g/mol
LogP5.30
Rot. Bonds7

About (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene

(3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene (PubChem CID 88565332) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene
PubChem CID88565332
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene
SMILESC=C/C(=C\C(=C/C)C(C)(C)C)C(C)OCCCC
InChIInChI=1S/C17H30O/c1-8-11-12-18-14(4)15(9-2)13-16(10-3)17(5,6)7/h9-10,13-14H,2,8,11-12H2,1,3-7H3/b15-13+,16-10+
InChIKeySNEVLRIWAHWLKS-SJKDQANVSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene (CID 88565332) is (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene is C=C/C(=C\C(=C/C)C(C)(C)C)C(C)OCCCC.
What is the InChIKey of (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene?
The InChIKey is SNEVLRIWAHWLKS-SJKDQANVSA-N. The full InChI is InChI=1S/C17H30O/c1-8-11-12-18-14(4)15(9-2)13-16(10-3)17(5,6)7/h9-10,13-14H,2,8,11-12H2,1,3-7H3/b15-13+,16-10+.
What are the key properties of (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene?
(3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene has a molecular weight of 250.43 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-(1-butoxyethyl)-5-tert-butylhepta-1,3,5-triene is sourced from PubChem (CID 88565332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).