1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane

C32H44 — CID 15363825

IUPAC1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane
SMILESCC(C)(C)C#CC(C#CC(C)(C)C)=C1CCC(=C(C#CC(C)(C)C)C#CC(C)(C)C)CC1
InChIInChI=1S/C32H44/c1-29(2,3)21-17-27(18-22-30(4,5)6)25-13-15-26(16-14-25)28(19-23-31(7,8)9)20-24-32(10,11)12/h13-16H2,1-12H3
InChIKeyCZADIRXCPQEDOH-UHFFFAOYSA-N
MW428.70 g/mol
LogP8.35
Rot. Bonds

About 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane

1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane (PubChem CID 15363825) has the molecular formula C32H44 and a molecular weight of 428.70 g/mol. Its IUPAC name is 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane.

Molecular Properties

Compound Name1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane
PubChem CID15363825
Molecular FormulaC32H44
Molecular Weight428.70 g/mol
Exact Mass428.34
IUPAC Name1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane
SMILESCC(C)(C)C#CC(C#CC(C)(C)C)=C1CCC(=C(C#CC(C)(C)C)C#CC(C)(C)C)CC1
InChIInChI=1S/C32H44/c1-29(2,3)21-17-27(18-22-30(4,5)6)25-13-15-26(16-14-25)28(19-23-31(7,8)9)20-24-32(10,11)12/h13-16H2,1-12H3
InChIKeyCZADIRXCPQEDOH-UHFFFAOYSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-Butyl-8-(hex-1-yn-1-yl)tetradec-7-ene-5,9-diyne
CID 13416359
9-Hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne
CID 13416360
(E)-7-butyl-8-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010411
8-Butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010412
(Z)-7-butyl-8-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010413
(E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne
CID 135010415
(Z)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne
CID 135010416
7-Butyl-8-hept-1-ynylpentadec-7-en-5,9-diyne
CID 135010417
8-Butyl-9-hept-1-ynylhexadec-8-en-6,10-diyne
CID 135010420
1,4-Bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane
CID 15363826
3,9,15-Tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne
CID 100943417
8,14-Di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne
CID 100943418

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane?
The IUPAC name of 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane (CID 15363825) is 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane.
What is the SMILES notation for 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane?
The canonical SMILES for 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane is CC(C)(C)C#CC(C#CC(C)(C)C)=C1CCC(=C(C#CC(C)(C)C)C#CC(C)(C)C)CC1.
What is the InChIKey of 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane?
The InChIKey is CZADIRXCPQEDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44/c1-29(2,3)21-17-27(18-22-30(4,5)6)25-13-15-26(16-14-25)28(19-23-31(7,8)9)20-24-32(10,11)12/h13-16H2,1-12H3.
What are the key properties of 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane?
1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane has a molecular weight of 428.70 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane is sourced from PubChem (CID 15363825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).