2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane

C13H20 — CID 139776701

IUPAC2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)(C)C1C#CCC
InChIInChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h12H,2,5,7-8,10H2,1,3-4H3
InChIKeyQJBGLSORQXXACJ-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.78
Rot. Bonds

About 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane

2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane (PubChem CID 139776701) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane.

Molecular Properties

Compound Name2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane
PubChem CID139776701
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)(C)C1C#CCC
InChIInChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h12H,2,5,7-8,10H2,1,3-4H3
InChIKeyQJBGLSORQXXACJ-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.78
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'}

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Related Compounds

Cyclohexane, 1-(1,1-dimethylethyl)-4-methylene-
CID 139425
1,1,2-Trimethyl-3,5-bis(1-methylethenyl)cyclohexane
CID 535217
1,1-Dimethyl-3-methylene-2-ethenylcyclohexane
CID 550088
1-Ethyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane
CID 71404677
1-Ethenyl-1-methyl-2-(prop-1-en-2-yl)cyclohexane
CID 71442468
2-(3-Iodopropyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 13353565
1,1,5,5-Tetramethyl-2-(1-methylethenyl)cyclohexane
CID 14774308
(4Z)-4-(fluoromethylidene)-6-methyl-6-propan-2-ylcyclononyne
CID 164875891
1-(2,3-Dimethylbut-3-enyl)-1-(1-fluoropropan-2-yl)cyclohexane
CID 166676168
iso-beta-Elemene
CID 91748865
1-Ethyl-2,2-dimethyl-6-methylenecyclohexane
CID 11099809
1,1,2-Trimethyl-3-methylenecyclohexane
CID 20381066

Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane?
The IUPAC name of 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane (CID 139776701) is 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane.
What is the SMILES notation for 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane?
The canonical SMILES for 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane is C=C1CCCC(C)(C)C1C#CCC.
What is the InChIKey of 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane?
The InChIKey is QJBGLSORQXXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h12H,2,5,7-8,10H2,1,3-4H3.
What are the key properties of 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane?
2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane has a molecular weight of 176.30 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-1,1-dimethyl-3-methylidenecyclohexane is sourced from PubChem (CID 139776701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).