3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene

C16H32O — CID 123570227

IUPAC3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene
SMILESC=C(OC(C)(C)C)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C16H32O/c1-12(2)16(10,11-14(4,5)6)13(3)17-15(7,8)9/h12H,3,11H2,1-2,4-10H3
InChIKeyZZBCQVOLDYMYLZ-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.41
Rot. Bonds4

About 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene

3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene (PubChem CID 123570227) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene.

Molecular Properties

Compound Name3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene
PubChem CID123570227
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Name3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene
SMILESC=C(OC(C)(C)C)C(C)(CC(C)(C)C)C(C)C
InChIInChI=1S/C16H32O/c1-12(2)16(10,11-14(4,5)6)13(3)17-15(7,8)9/h12H,3,11H2,1-2,4-10H3
InChIKeyZZBCQVOLDYMYLZ-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.41
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 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene?
The IUPAC name of 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene (CID 123570227) is 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene.
What is the SMILES notation for 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene?
The canonical SMILES for 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene is C=C(OC(C)(C)C)C(C)(CC(C)(C)C)C(C)C.
What is the InChIKey of 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene?
The InChIKey is ZZBCQVOLDYMYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O/c1-12(2)16(10,11-14(4,5)6)13(3)17-15(7,8)9/h12H,3,11H2,1-2,4-10H3.
What are the key properties of 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene?
3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene has a molecular weight of 240.43 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylhex-1-ene is sourced from PubChem (CID 123570227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).