2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene

C13H26O — CID 123757864

IUPAC2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene
SMILESC=C(C)C(C)(C)COC(C)(C)CCC
InChIInChI=1S/C13H26O/c1-8-9-13(6,7)14-10-12(4,5)11(2)3/h2,8-10H2,1,3-7H3
InChIKeyUFIGFVKMZJLVET-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.18
Rot. Bonds6

About 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene

2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene (PubChem CID 123757864) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene.

Molecular Properties

Compound Name2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene
PubChem CID123757864
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene
SMILESC=C(C)C(C)(C)COC(C)(C)CCC
InChIInChI=1S/C13H26O/c1-8-9-13(6,7)14-10-12(4,5)11(2)3/h2,8-10H2,1,3-7H3
InChIKeyUFIGFVKMZJLVET-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-[(2-methylpropan-2-yl)oxy]but-1-ene
CID 15032743
4-Methoxy-2,4-dimethylpent-1-ene
CID 20657319
4,4-Dimethyl-3-methylidene-1-[(2-methylpropan-2-yl)oxy]pentane
CID 89397951
2,3,3,5-Tetramethyl-5-propoxyhex-1-ene
CID 123288527
2,3-Dimethyl-4-[(2-methylpropan-2-yl)oxy]but-1-ene
CID 123582337
5-Ethoxy-2,3,3,5-tetramethylhex-1-ene
CID 123748852
2,4-Dimethyl-4-propoxypent-1-ene
CID 126633101
Ethane;4-ethoxy-2,4-dimethylpent-1-ene
CID 143164227
4-Ethoxy-2,4-dimethylpent-1-ene
CID 143164228
Ethane;4-methoxy-2,4-dimethylpent-1-ene
CID 143762978
Ethane;1-ethoxy-4,4-dimethyl-3-methylidenepentane
CID 144519412
1-Methoxy-4,4-dimethyl-3-methylidenepentane
CID 144519414

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene?
The IUPAC name of 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene (CID 123757864) is 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene.
What is the SMILES notation for 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene?
The canonical SMILES for 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene is C=C(C)C(C)(C)COC(C)(C)CCC.
What is the InChIKey of 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene?
The InChIKey is UFIGFVKMZJLVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-8-9-13(6,7)14-10-12(4,5)11(2)3/h2,8-10H2,1,3-7H3.
What are the key properties of 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene?
2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene has a molecular weight of 198.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-4-(2-methylpentan-2-yloxy)but-1-ene is sourced from PubChem (CID 123757864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).