acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane

C59H108 — CID 159472410

IUPACacetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane
SMILESC#C.C#C.C#C.C=C1CCCCC1(C)C.C=C1CCCCC1C.CC1(C)CCCC(C)(C)C1.CC1(C)CCCCC1(C)C.CC1CCCC[C@@H]1C.C[C@@H]1CCC[C@H](C)C1
InChIInChI=1S/2C10H20.C9H16.2C8H16.C8H14.3C2H2/c1-9(2)6-5-7-10(3,4)8-9;1-9(2)7-5-6-8-10(9,3)4;1-8-6-4-5-7-9(8,2)3;1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;3*1-2/h2*5-8H2,1-4H3;1,4-7H2,2-3H3;2*7-8H,3-6H2,1-2H3;8H,1,3-6H2,2H3;3*1-2H/t;;;7-,8+;7-,8?;;;;/m....0..../s1
InChIKeyLVYVOZSUUSWESD-HJOPIYIVSA-N
MW817.51 g/mol
LogP19.53
Rot. Bonds

About acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane

acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane (PubChem CID 159472410) has the molecular formula C59H108 and a molecular weight of 817.51 g/mol. Its IUPAC name is acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane.

Molecular Properties

Compound Nameacetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane
PubChem CID159472410
Molecular FormulaC59H108
Molecular Weight817.51 g/mol
Exact Mass816.85
IUPAC Nameacetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane
SMILESC#C.C#C.C#C.C=C1CCCCC1(C)C.C=C1CCCCC1C.CC1(C)CCCC(C)(C)C1.CC1(C)CCCCC1(C)C.CC1CCCC[C@@H]1C.C[C@@H]1CCC[C@H](C)C1
InChIInChI=1S/2C10H20.C9H16.2C8H16.C8H14.3C2H2/c1-9(2)6-5-7-10(3,4)8-9;1-9(2)7-5-6-8-10(9,3)4;1-8-6-4-5-7-9(8,2)3;1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;3*1-2/h2*5-8H2,1-4H3;1,4-7H2,2-3H3;2*7-8H,3-6H2,1-2H3;8H,1,3-6H2,2H3;3*1-2H/t;;;7-,8+;7-,8?;;;;/m....0..../s1
InChIKeyLVYVOZSUUSWESD-HJOPIYIVSA-N
XLogP19.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.51
LogP ≤ 519.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane?
The IUPAC name of acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane (CID 159472410) is acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane.
What is the SMILES notation for acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane?
The canonical SMILES for acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane is C#C.C#C.C#C.C=C1CCCCC1(C)C.C=C1CCCCC1C.CC1(C)CCCC(C)(C)C1.CC1(C)CCCCC1(C)C.CC1CCCC[C@@H]1C.C[C@@H]1CCC[C@H](C)C1.
What is the InChIKey of acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane?
The InChIKey is LVYVOZSUUSWESD-HJOPIYIVSA-N. The full InChI is InChI=1S/2C10H20.C9H16.2C8H16.C8H14.3C2H2/c1-9(2)6-5-7-10(3,4)8-9;1-9(2)7-5-6-8-10(9,3)4;1-8-6-4-5-7-9(8,2)3;1-7-4-3-5-8(2)6-7;2*1-7-5-3-4-6-8(7)2;3*1-2/h2*5-8H2,1-4H3;1,4-7H2,2-3H3;2*7-8H,3-6H2,1-2H3;8H,1,3-6H2,2H3;3*1-2H/t;;;7-,8+;7-,8?;;;;/m....0..../s1.
What are the key properties of acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane?
acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane has a molecular weight of 817.51 g/mol, XLogP of 19.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;cis-(1S,3R)-1,3-dimethylcyclohexane;(2S)-1,2-dimethylcyclohexane;1,1-dimethyl-2-methylidenecyclohexane;1-methyl-2-methylidenecyclohexane;1,1,2,2-tetramethylcyclohexane;1,1,3,3-tetramethylcyclohexane is sourced from PubChem (CID 159472410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).