5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene

C19H34O2 — CID 89277763

IUPAC5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene
SMILESCCCCC(CC)OC(C)OC1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C19H34O2/c1-7-9-10-17(8-2)20-15(3)21-18-13-11-16(12-14-18)19(4,5)6/h11,13-17H,7-10,12H2,1-6H3
InChIKeyMVFSBRLBJBKGES-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.84
Rot. Bonds8

About 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene

5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene (PubChem CID 89277763) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene
PubChem CID89277763
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene
SMILESCCCCC(CC)OC(C)OC1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C19H34O2/c1-7-9-10-17(8-2)20-15(3)21-18-13-11-16(12-14-18)19(4,5)6/h11,13-17H,7-10,12H2,1-6H3
InChIKeyMVFSBRLBJBKGES-UHFFFAOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene (CID 89277763) is 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene is CCCCC(CC)OC(C)OC1=CCC(C(C)(C)C)C=C1.
What is the InChIKey of 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene?
The InChIKey is MVFSBRLBJBKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-7-9-10-17(8-2)20-15(3)21-18-13-11-16(12-14-18)19(4,5)6/h11,13-17H,7-10,12H2,1-6H3.
What are the key properties of 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene?
5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene has a molecular weight of 294.48 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(1-heptan-3-yloxyethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 89277763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).