(4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol

C15H28O2 — CID 11107479

IUPAC(4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol
SMILESC=C/C=C(/OCC)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-9-11-12(17-10-2)15(16,13(3,4)5)14(6,7)8/h9,11,16H,1,10H2,2-8H3/b12-11+
InChIKeyUUZATSFFKGFEQI-VAWYXSNFSA-N
MW240.39 g/mol
LogP3.92
Rot. Bonds4

About (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol

(4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol (PubChem CID 11107479) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol
PubChem CID11107479
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol
SMILESC=C/C=C(/OCC)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-9-11-12(17-10-2)15(16,13(3,4)5)14(6,7)8/h9,11,16H,1,10H2,2-8H3/b12-11+
InChIKeyUUZATSFFKGFEQI-VAWYXSNFSA-N
XLogP3.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol
CID 101004521
6-Tert-butyl-6-methoxycyclohexa-2,4-dien-1-ol
CID 23620954
3-Tert-butyl-5-ethoxycyclohexa-1,5-diene-1,4-diol
CID 69441896
6-Tert-butyl-6-ethoxycyclohexa-2,4-diene-1,2-diol
CID 139928342
1-Tert-butyl-6-methoxycyclohexa-2,4-dien-1-ol
CID 150135737
6,6-Ditert-butyl-2-ethoxy-4-methylcyclohexa-2,4-dien-1-ol
CID 151205296
6-Tert-butyl-2,6-dimethoxycyclohexa-2,4-dien-1-ol
CID 154928153
3-Methyl-2-[2-(1-methylcyclopropyl)propan-2-yloxy]cyclohexa-2,4-dien-1-ol
CID 163428750
2-Tert-butylcyclohexa-3,5-diene-1,2,4-triol
CID 175586325
1-Isopropenyl-2-methoxy-5-methyl-5-vinyl-2-cyclopenten-1-ol
CID 14775777
1-(2-Methylbut-3-en-2-yl)-2-(2-methylpropoxy)cyclopent-2-en-1-ol
CID 71443378
3-(3,4-dihydro-2H-pyran-6-yl)-2-methylpentan-3-ol
CID 102646420

Frequently Asked Questions

What is the IUPAC name of (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol?
The IUPAC name of (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol (CID 11107479) is (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol.
What is the SMILES notation for (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol?
The canonical SMILES for (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol is C=C/C=C(/OCC)C(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol?
The InChIKey is UUZATSFFKGFEQI-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H28O2/c1-9-11-12(17-10-2)15(16,13(3,4)5)14(6,7)8/h9,11,16H,1,10H2,2-8H3/b12-11+.
What are the key properties of (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol?
(4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol has a molecular weight of 240.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-tert-butyl-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-ol is sourced from PubChem (CID 11107479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).