1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane

C18H20 — CID 21365328

IUPAC1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane
SMILESCC#CC#CC1(C)CCC(C)(C#CC#CC)CC1
InChIInChI=1S/C18H20/c1-5-7-9-11-17(3)13-15-18(4,16-14-17)12-10-8-6-2/h13-16H2,1-4H3
InChIKeyVMCLSGNBIZSKQP-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.63
Rot. Bonds

About 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane

1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane (PubChem CID 21365328) has the molecular formula C18H20 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane.

Molecular Properties

Compound Name1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane
PubChem CID21365328
Molecular FormulaC18H20
Molecular Weight236.36 g/mol
Exact Mass236.16
IUPAC Name1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane
SMILESCC#CC#CC1(C)CCC(C)(C#CC#CC)CC1
InChIInChI=1S/C18H20/c1-5-7-9-11-17(3)13-15-18(4,16-14-17)12-10-8-6-2/h13-16H2,1-4H3
InChIKeyVMCLSGNBIZSKQP-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.63
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

icosa-2,4,6,8,10,12,14,16,18-nonayne
CID 22082360
tetratetracontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142-henheptacontayne
CID 123192391
octaoctacontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142,144,146,148,150,152,154,156,158,160,162,164,166,168,170,172,174,176,178,180,182,184,186-trinonacontayne
CID 123157218
hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 21343619
1-methyl-1-(3-methylbut-1-ynyl)cyclopropane
CID 90734253
trimethyl-[2-(1-methylcyclopropyl)ethynyl]-λ4-sulfane
CID 118328229
cyclopropane;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 91199081
1-[8-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)octa-1,3,5,7-tetraynyl]-2,2,6,6-tetramethylcyclohexan-1-ol
CID 134884558
ethane;1-methylcyclopropane-1-carbonitrile
CID 142227750
3,3-dimethyl-1-prop-1-ynylcyclohexan-1-ol
CID 126977533
1-bromohepta-1,3,5-triyne
CID 20735643
1-iodonona-1,3,5,7-tetrayne
CID 126629440

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane?
The IUPAC name of 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane (CID 21365328) is 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane.
What is the SMILES notation for 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane?
The canonical SMILES for 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane is CC#CC#CC1(C)CCC(C)(C#CC#CC)CC1.
What is the InChIKey of 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane?
The InChIKey is VMCLSGNBIZSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20/c1-5-7-9-11-17(3)13-15-18(4,16-14-17)12-10-8-6-2/h13-16H2,1-4H3.
What are the key properties of 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane?
1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane has a molecular weight of 236.36 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-bis(penta-1,3-diynyl)cyclohexane is sourced from PubChem (CID 21365328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).