3,3-dimethyl-1-propan-2-yloxybut-1-yne

C9H16O — CID 59832929

IUPAC3,3-dimethyl-1-propan-2-yloxybut-1-yne
SMILESCC(C)OC#CC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(2)10-7-6-9(3,4)5/h8H,1-5H3
InChIKeyAVDIXRCLEFIELP-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds1

About 3,3-dimethyl-1-propan-2-yloxybut-1-yne

3,3-dimethyl-1-propan-2-yloxybut-1-yne (PubChem CID 59832929) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,3-dimethyl-1-propan-2-yloxybut-1-yne.

Molecular Properties

Compound Name3,3-dimethyl-1-propan-2-yloxybut-1-yne
PubChem CID59832929
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,3-dimethyl-1-propan-2-yloxybut-1-yne
SMILESCC(C)OC#CC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(2)10-7-6-9(3,4)5/h8H,1-5H3
InChIKeyAVDIXRCLEFIELP-UHFFFAOYSA-N
XLogP2.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-propan-2-yloxybut-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethylbut-1-ynyl-tri(propan-2-yl)silane
CID 140906962
1-propan-2-yloxyoct-1-yne
CID 174437797
7-methoxy-2,2,5-trimethylhept-3-yne
CID 170609119
2-methyl-N-propan-2-yloxypropan-2-amine
CID 154073687
1-chloro-3,3-dimethylbut-1-yne
CID 11423579
2,2,5,8-tetramethylnon-3-yne
CID 170609135
2-(3,3-dimethylbut-1-ynyl)-3-(methoxymethyl)oxirane
CID 15304107
6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol
CID 23264637
5-ethylsulfanyl-2,2-dimethylhex-3-yne
CID 102373655
lithium 3,3-dimethylbut-1-yne-1-thiolate
CID 23689751
potassium 3,3-dimethylbut-1-yne-1-thiolate
CID 23668934
2,3-dimethylhex-4-yn-3-ol
CID 2753152

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-propan-2-yloxybut-1-yne?
The IUPAC name of 3,3-dimethyl-1-propan-2-yloxybut-1-yne (CID 59832929) is 3,3-dimethyl-1-propan-2-yloxybut-1-yne.
What is the SMILES notation for 3,3-dimethyl-1-propan-2-yloxybut-1-yne?
The canonical SMILES for 3,3-dimethyl-1-propan-2-yloxybut-1-yne is CC(C)OC#CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-propan-2-yloxybut-1-yne?
The InChIKey is AVDIXRCLEFIELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)10-7-6-9(3,4)5/h8H,1-5H3.
What are the key properties of 3,3-dimethyl-1-propan-2-yloxybut-1-yne?
3,3-dimethyl-1-propan-2-yloxybut-1-yne has a molecular weight of 140.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-propan-2-yloxybut-1-yne is sourced from PubChem (CID 59832929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).