4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene

C16H30 — CID 157176736

IUPAC4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene
SMILESCC#CC(C)(C)C.CC(C)=C(C)C(C)(C)C
InChIInChI=1S/C9H18.C7H12/c1-7(2)8(3)9(4,5)6;1-5-6-7(2,3)4/h1-6H3;1-4H3
InChIKeyAOCDUMHNOHADIY-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.44
Rot. Bonds

About 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene

4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene (PubChem CID 157176736) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene.

Molecular Properties

Compound Name4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene
PubChem CID157176736
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene
SMILESCC#CC(C)(C)C.CC(C)=C(C)C(C)(C)C
InChIInChI=1S/C9H18.C7H12/c1-7(2)8(3)9(4,5)6;1-5-6-7(2,3)4/h1-6H3;1-4H3
InChIKeyAOCDUMHNOHADIY-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-Di-tert-butyl-2-butene
CID 638064
(Z)-2,3-Di-tert-butyl-2-butene
CID 3036372
2,3,4,4-Tetramethyl-2-pentene
CID 12923851
2,2,3,4-Tetramethyl-3-hexene
CID 59938599
2-Hexen-4-yne, 2-methyl-3-(1-methylethyl)-
CID 144376
(5E,7E)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461987
(5Z,7Z)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461988
(E)-3,4-ditert-butylhex-3-en-1,5-diyne
CID 100967834
3-(1,1-Dimethylethyl) hex-2-en-4-yne
CID 129768814
2,2,3,4-Tetramethyl-3-hexene (low boil. isomer)
CID 13650979
1-(3,3-Dimethylbutyn-1-yl)-2,2-dimethylcyclopropene
CID 562771
Oct-3-ene-1,5-diyne, 3-t-butyl-7,7-dimethyl-
CID 5362777

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene?
The IUPAC name of 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene (CID 157176736) is 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene.
What is the SMILES notation for 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene?
The canonical SMILES for 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene is CC#CC(C)(C)C.CC(C)=C(C)C(C)(C)C.
What is the InChIKey of 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene?
The InChIKey is AOCDUMHNOHADIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C7H12/c1-7(2)8(3)9(4,5)6;1-5-6-7(2,3)4/h1-6H3;1-4H3.
What are the key properties of 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene?
4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene has a molecular weight of 222.42 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene is sourced from PubChem (CID 157176736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).