2,3,4-trimethyldec-2-en-5-yne

C13H22 — CID 123242089

IUPAC2,3,4-trimethyldec-2-en-5-yne
SMILESCCCCC#CC(C)C(C)=C(C)C
InChIInChI=1S/C13H22/c1-6-7-8-9-10-12(4)13(5)11(2)3/h12H,6-8H2,1-5H3
InChIKeyYPFJFYBZVYNTDV-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds3

About 2,3,4-trimethyldec-2-en-5-yne

2,3,4-trimethyldec-2-en-5-yne (PubChem CID 123242089) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2,3,4-trimethyldec-2-en-5-yne.

Molecular Properties

Compound Name2,3,4-trimethyldec-2-en-5-yne
PubChem CID123242089
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2,3,4-trimethyldec-2-en-5-yne
SMILESCCCCC#CC(C)C(C)=C(C)C
InChIInChI=1S/C13H22/c1-6-7-8-9-10-12(4)13(5)11(2)3/h12H,6-8H2,1-5H3
InChIKeyYPFJFYBZVYNTDV-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethyl-3-isopropyl-2-pentene
CID 21721495
3-Hexene, 2,5-dimethyl-3,4-bis(1-methylethyl)-
CID 138917
3-Ethyl-2,4-dimethyl-2-pentene
CID 21719812
2-Hexen-4-yne, 2-methyl-3-(1-methylethyl)-
CID 144376
(z)-3,4-Dipropylhex-3-ene-1,5-diyne
CID 12585185
6-Pent-1-ynyl-7-propyldodec-6-en-4,8-diyne
CID 13416361
(E)-5,6-dimethylundec-5-en-1,9-diyne
CID 15627593
Triethylvinylethynylstannane
CID 129803891
3-Penten-1-yne, 4-methyl-3-(1-methylethyl)-
CID 143840
1-(3-Isopropyl-4-methyl-pent-3-en-1-ynyl)-1-methyl-cyclopropane
CID 600571
(3E)-3,4-Diisopropyl-3-hexene-1,5-diyne
CID 5373663
(E)-5,6-diethyldec-5-en-3,7-diyne
CID 101280147

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyldec-2-en-5-yne?
The IUPAC name of 2,3,4-trimethyldec-2-en-5-yne (CID 123242089) is 2,3,4-trimethyldec-2-en-5-yne.
What is the SMILES notation for 2,3,4-trimethyldec-2-en-5-yne?
The canonical SMILES for 2,3,4-trimethyldec-2-en-5-yne is CCCCC#CC(C)C(C)=C(C)C.
What is the InChIKey of 2,3,4-trimethyldec-2-en-5-yne?
The InChIKey is YPFJFYBZVYNTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-6-7-8-9-10-12(4)13(5)11(2)3/h12H,6-8H2,1-5H3.
What are the key properties of 2,3,4-trimethyldec-2-en-5-yne?
2,3,4-trimethyldec-2-en-5-yne has a molecular weight of 178.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyldec-2-en-5-yne is sourced from PubChem (CID 123242089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).