1-tert-butyl-4-undec-2-ynylidenecyclohexane

C21H36 — CID 102143589

IUPAC1-tert-butyl-4-undec-2-ynylidenecyclohexane
SMILESCCCCCCCCC#CC=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H36/c1-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(2,3)4/h14,20H,5-11,15-18H2,1-4H3/b19-14-
InChIKeyXPVIQFFVNGFCNZ-RGEXLXHISA-N
MW288.52 g/mol
LogP6.90
Rot. Bonds6

About 1-tert-butyl-4-undec-2-ynylidenecyclohexane

1-tert-butyl-4-undec-2-ynylidenecyclohexane (PubChem CID 102143589) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-tert-butyl-4-undec-2-ynylidenecyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-undec-2-ynylidenecyclohexane
PubChem CID102143589
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1-tert-butyl-4-undec-2-ynylidenecyclohexane
SMILESCCCCCCCCC#CC=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H36/c1-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(2,3)4/h14,20H,5-11,15-18H2,1-4H3/b19-14-
InChIKeyXPVIQFFVNGFCNZ-RGEXLXHISA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,7E,11Z)-(-)-verticilla-4(20),7,11-triene
CID 15939524
Ineleganene
CID 10754687
(1S,3Z,7E,11R)-(+)-verticilla-3,7,12(18)-triene
CID 15939522
Verticilla-3,7,12(13)-triene
CID 101382707
(2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane
CID 162851588
6-Tridecene, 2,2,4,10,12,12-hexamethyl-7-(3,5,5-trimethylhexyl)-
CID 298065
di-L-para-menthene
CID 163420288
(3E,7E)-dolathalia-3,7,11-triene
CID 129320436
Talaropentaene
CID 165368628
Sobralene
CID 171037428
(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene
CID 118730783
(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene
CID 118730784

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-undec-2-ynylidenecyclohexane?
The IUPAC name of 1-tert-butyl-4-undec-2-ynylidenecyclohexane (CID 102143589) is 1-tert-butyl-4-undec-2-ynylidenecyclohexane.
What is the SMILES notation for 1-tert-butyl-4-undec-2-ynylidenecyclohexane?
The canonical SMILES for 1-tert-butyl-4-undec-2-ynylidenecyclohexane is CCCCCCCCC#CC=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-undec-2-ynylidenecyclohexane?
The InChIKey is XPVIQFFVNGFCNZ-RGEXLXHISA-N. The full InChI is InChI=1S/C21H36/c1-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(2,3)4/h14,20H,5-11,15-18H2,1-4H3/b19-14-.
What are the key properties of 1-tert-butyl-4-undec-2-ynylidenecyclohexane?
1-tert-butyl-4-undec-2-ynylidenecyclohexane has a molecular weight of 288.52 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-undec-2-ynylidenecyclohexane is sourced from PubChem (CID 102143589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).