3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene

C20H40O — CID 123880498

IUPAC3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene
SMILESC=C(OC(C)(CC)C(C)CC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O/c1-12-15(3)20(11,13-2)21-16(4)17(19(8,9)10)14-18(5,6)7/h15,17H,4,12-14H2,1-3,5-11H3
InChIKeyVFBHDVLDHLEJPK-UHFFFAOYSA-N
MW296.54 g/mol
LogP6.83
Rot. Bonds7

About 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene

3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene (PubChem CID 123880498) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene.

Molecular Properties

Compound Name3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene
PubChem CID123880498
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene
SMILESC=C(OC(C)(CC)C(C)CC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O/c1-12-15(3)20(11,13-2)21-16(4)17(19(8,9)10)14-18(5,6)7/h15,17H,4,12-14H2,1-3,5-11H3
InChIKeyVFBHDVLDHLEJPK-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene?
The IUPAC name of 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene (CID 123880498) is 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene.
What is the SMILES notation for 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene?
The canonical SMILES for 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene is C=C(OC(C)(CC)C(C)CC)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene?
The InChIKey is VFBHDVLDHLEJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O/c1-12-15(3)20(11,13-2)21-16(4)17(19(8,9)10)14-18(5,6)7/h15,17H,4,12-14H2,1-3,5-11H3.
What are the key properties of 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene?
3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene has a molecular weight of 296.54 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(3,4-dimethylhexan-3-yloxy)-5,5-dimethylhex-1-ene is sourced from PubChem (CID 123880498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).