4-ethyl-3,3-dimethylhept-1-yne

C11H20 — CID 143369467

IUPAC4-ethyl-3,3-dimethylhept-1-yne
SMILESC#CC(C)(C)C(CC)CCC
InChIInChI=1S/C11H20/c1-6-9-10(7-2)11(4,5)8-3/h3,10H,6-7,9H2,1-2,4-5H3
InChIKeyJSRQENVZZRSDCZ-UHFFFAOYSA-N
MW152.28 g/mol
LogP3.47
Rot. Bonds4

About 4-ethyl-3,3-dimethylhept-1-yne

4-ethyl-3,3-dimethylhept-1-yne (PubChem CID 143369467) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is 4-ethyl-3,3-dimethylhept-1-yne.

Molecular Properties

Compound Name4-ethyl-3,3-dimethylhept-1-yne
PubChem CID143369467
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name4-ethyl-3,3-dimethylhept-1-yne
SMILESC#CC(C)(C)C(CC)CCC
InChIInChI=1S/C11H20/c1-6-9-10(7-2)11(4,5)8-3/h3,10H,6-7,9H2,1-2,4-5H3
InChIKeyJSRQENVZZRSDCZ-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-ethyl-3,3-dimethylhept-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-ethyl-2,2-difluorohexane
CID 155700319
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
4-ethylheptane-3,3-diamine
CID 87457758
4-(2-fluoropropan-2-yl)heptane
CID 143311381
3,4-diethylheptan-3-ylphosphane;hydrobromide
CID 173000977
3-ethyl-2,2-dimethylheptane
CID 20686447
3,3-dimethylbut-1-yne;pent-1-yne
CID 159623707
5-ethynyl-3,5-dimethyloctane
CID 101010362
5-(1,1-difluoroethyl)oct-1-yn-3-one
CID 176969265
(5-ethyl-4-propyloctan-4-yl)phosphane;hydroiodide
CID 173445648
2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid
CID 135364824
3-ethyl-2,2-difluorohexanoic acid
CID 53443924

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,3-dimethylhept-1-yne?
The IUPAC name of 4-ethyl-3,3-dimethylhept-1-yne (CID 143369467) is 4-ethyl-3,3-dimethylhept-1-yne.
What is the SMILES notation for 4-ethyl-3,3-dimethylhept-1-yne?
The canonical SMILES for 4-ethyl-3,3-dimethylhept-1-yne is C#CC(C)(C)C(CC)CCC.
What is the InChIKey of 4-ethyl-3,3-dimethylhept-1-yne?
The InChIKey is JSRQENVZZRSDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20/c1-6-9-10(7-2)11(4,5)8-3/h3,10H,6-7,9H2,1-2,4-5H3.
What are the key properties of 4-ethyl-3,3-dimethylhept-1-yne?
4-ethyl-3,3-dimethylhept-1-yne has a molecular weight of 152.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,3-dimethylhept-1-yne is sourced from PubChem (CID 143369467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).