4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne

C16H24 — CID 20676890

IUPAC4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne
SMILESCC#CC(=C=CCCC=C(C)C)C(C)(C)C
InChIInChI=1S/C16H24/c1-7-11-15(16(4,5)6)13-10-8-9-12-14(2)3/h10,12H,8-9H2,1-6H3
InChIKeyVXXFJSGZAIAVTH-UHFFFAOYSA-N
MW216.37 g/mol
LogP4.88
Rot. Bonds3

About 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne

4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne (PubChem CID 20676890) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne.

Molecular Properties

Compound Name4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne
PubChem CID20676890
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Name4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne
SMILESCC#CC(=C=CCCC=C(C)C)C(C)(C)C
InChIInChI=1S/C16H24/c1-7-11-15(16(4,5)6)13-10-8-9-12-14(2)3/h10,12H,8-9H2,1-6H3
InChIKeyVXXFJSGZAIAVTH-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.88
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

3-Heptene, 3,5,5-trimethyl-
CID 74910
2-Hexene, 2,4,4-trimethyl
CID 59962795
2,5,5-Trimethyl-2-hexene
CID 545914
6-t-Butyl-2,2,9,9-tetramethyl-3,5-decadien-7-yne
CID 545422
3,5,5-Trimethylhept-3-ene
CID 6436322
2,2,3-Trimethylhept-3-ene
CID 73411222
3,6,6-Trimethylhept-3-ene
CID 91241815
(E)-3,6,6-trimethylhept-3-ene
CID 157976626
(3E,5E,7Z)-5,8-ditert-butyl-2,2,11,11-tetramethyldodeca-3,5,7-trien-9-yne
CID 10871189
(6E)-2,6-dimethyl-2,6-tetradecadien-9-yne
CID 13925506
(e)-4,7-Dimethyl-oct-4-en-2-yne
CID 25098853
1-(3-Methylene-4,4-dimethyl-1-pentynyl)cyclohexene
CID 129658507

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne?
The IUPAC name of 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne (CID 20676890) is 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne.
What is the SMILES notation for 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne?
The canonical SMILES for 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne is CC#CC(=C=CCCC=C(C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne?
The InChIKey is VXXFJSGZAIAVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24/c1-7-11-15(16(4,5)6)13-10-8-9-12-14(2)3/h10,12H,8-9H2,1-6H3.
What are the key properties of 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne?
4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne has a molecular weight of 216.37 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-10-methylundeca-4,5,9-trien-2-yne is sourced from PubChem (CID 20676890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).