1-hex-1-ynyl-2-methylcyclohexane

C13H22 — CID 134995324

IUPAC1-hex-1-ynyl-2-methylcyclohexane
SMILESCCCCC#CC1CCCCC1C
InChIInChI=1S/C13H22/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h12-13H,3-5,7-9,11H2,1-2H3
InChIKeyYCGGPKHADBCMCK-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.01
Rot. Bonds2

About 1-hex-1-ynyl-2-methylcyclohexane

1-hex-1-ynyl-2-methylcyclohexane (PubChem CID 134995324) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-hex-1-ynyl-2-methylcyclohexane.

Molecular Properties

Compound Name1-hex-1-ynyl-2-methylcyclohexane
PubChem CID134995324
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-hex-1-ynyl-2-methylcyclohexane
SMILESCCCCC#CC1CCCCC1C
InChIInChI=1S/C13H22/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h12-13H,3-5,7-9,11H2,1-2H3
InChIKeyYCGGPKHADBCMCK-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.01
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

1-Methyl-2-propylcyclohexane
CID 107252
1,2-Dimethylcyclohexane
CID 11416
Cyclohexane, 1-ethyl-2-methyl-, cis-
CID 23620236
1,2-Dimethylcyclohexane, cis-
CID 16628
1,2-Dimethylcyclohexane, trans-
CID 23313
1-Ethyl-2-propylcyclohexane
CID 549960
1-Ethyl-2-methylcyclohexane
CID 35413
(But-3-yn-1-yl)cyclohexane
CID 15172911
1-Cyclohexyl-1-propyne
CID 140417
(1r,2r)-1-Methyl-2-propylcyclohexane
CID 252328
(But-3-yn-2-yl)cyclohexane
CID 54488815
1-Methyl-2-(propan-2-yl)cyclohexane
CID 519283

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynyl-2-methylcyclohexane?
The IUPAC name of 1-hex-1-ynyl-2-methylcyclohexane (CID 134995324) is 1-hex-1-ynyl-2-methylcyclohexane.
What is the SMILES notation for 1-hex-1-ynyl-2-methylcyclohexane?
The canonical SMILES for 1-hex-1-ynyl-2-methylcyclohexane is CCCCC#CC1CCCCC1C.
What is the InChIKey of 1-hex-1-ynyl-2-methylcyclohexane?
The InChIKey is YCGGPKHADBCMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h12-13H,3-5,7-9,11H2,1-2H3.
What are the key properties of 1-hex-1-ynyl-2-methylcyclohexane?
1-hex-1-ynyl-2-methylcyclohexane has a molecular weight of 178.32 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynyl-2-methylcyclohexane is sourced from PubChem (CID 134995324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).