cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane

C43H80 — CID 157274744

IUPACcis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane
SMILESCC1(C)CCCCC1.CC1=CCC(C)=CC1.CC1C=CC(C)C=C1.CC1CCC(C)CC1.CCC.C[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C8H16.2C8H12.2C8H16.C3H8/c3*1-7-3-5-8(2)6-4-7;1-8(2)6-4-3-5-7-8;1-7-5-3-4-6-8(7)2;1-3-2/h7-8H,3-6H2,1-2H3;3,6H,4-5H2,1-2H3;3-8H,1-2H3;3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3H2,1-2H3/t;;;;7-,8+;
InChIKeyAYYRSJXPNQNYQS-MLNNFYTJSA-N
MW597.11 g/mol
LogP15.12
Rot. Bonds

About cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane

cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane (PubChem CID 157274744) has the molecular formula C43H80 and a molecular weight of 597.11 g/mol. Its IUPAC name is cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane.

Molecular Properties

Compound Namecis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane
PubChem CID157274744
Molecular FormulaC43H80
Molecular Weight597.11 g/mol
Exact Mass596.63
IUPAC Namecis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane
SMILESCC1(C)CCCCC1.CC1=CCC(C)=CC1.CC1C=CC(C)C=C1.CC1CCC(C)CC1.CCC.C[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C8H16.2C8H12.2C8H16.C3H8/c3*1-7-3-5-8(2)6-4-7;1-8(2)6-4-3-5-7-8;1-7-5-3-4-6-8(7)2;1-3-2/h7-8H,3-6H2,1-2H3;3,6H,4-5H2,1-2H3;3-8H,1-2H3;3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3H2,1-2H3/t;;;;7-,8+;
InChIKeyAYYRSJXPNQNYQS-MLNNFYTJSA-N
XLogP15.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane with MolForge

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Related Compounds

1,1,5,8-tetramethylcyclotetradecane
CID 143796202
1,1,5-trimethylcycloundecane
CID 161434950
1,1,4-trimethylcyclononane
CID 71397842
1,1,4,6-tetramethyl-5-(2-methylbutan-2-yl)cycloundecane
CID 90907630
1,2-dimethylcyclohexane;ethane;propane
CID 142115318
1,1-dimethylcyclohexane;ethane;methane;methylcyclohexane;bis((1-methylcyclohexyl)methanol)
CID 160742592
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
methane;methylcyclohexane;propane
CID 143031585
ethene;methylcyclopentane;propane
CID 143370211
7,8-diethyl-1,1-dimethylcyclotridecane
CID 123809995
1,1,7,7-tetramethylcyclopentadecane
CID 123360096
1,2-dimethylcyclononadecane
CID 123549851

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane?
The IUPAC name of cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane (CID 157274744) is cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane.
What is the SMILES notation for cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane?
The canonical SMILES for cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane is CC1(C)CCCCC1.CC1=CCC(C)=CC1.CC1C=CC(C)C=C1.CC1CCC(C)CC1.CCC.C[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane?
The InChIKey is AYYRSJXPNQNYQS-MLNNFYTJSA-N. The full InChI is InChI=1S/C8H16.2C8H12.2C8H16.C3H8/c3*1-7-3-5-8(2)6-4-7;1-8(2)6-4-3-5-7-8;1-7-5-3-4-6-8(7)2;1-3-2/h7-8H,3-6H2,1-2H3;3,6H,4-5H2,1-2H3;3-8H,1-2H3;3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3H2,1-2H3/t;;;;7-,8+;.
What are the key properties of cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane?
cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane has a molecular weight of 597.11 g/mol, XLogP of 15.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane is sourced from PubChem (CID 157274744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).