1-hex-4-yn-2-yl-2-methylcyclohexane

C13H22 — CID 123680806

IUPAC1-hex-4-yn-2-yl-2-methylcyclohexane
SMILESCC#CCC(C)C1CCCCC1C
InChIInChI=1S/C13H22/c1-4-5-8-11(2)13-10-7-6-9-12(13)3/h11-13H,6-10H2,1-3H3
InChIKeyBQKYJUPTLPFHCM-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.86
Rot. Bonds2

About 1-hex-4-yn-2-yl-2-methylcyclohexane

1-hex-4-yn-2-yl-2-methylcyclohexane (PubChem CID 123680806) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-hex-4-yn-2-yl-2-methylcyclohexane.

Molecular Properties

Compound Name1-hex-4-yn-2-yl-2-methylcyclohexane
PubChem CID123680806
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-hex-4-yn-2-yl-2-methylcyclohexane
SMILESCC#CCC(C)C1CCCCC1C
InChIInChI=1S/C13H22/c1-4-5-8-11(2)13-10-7-6-9-12(13)3/h11-13H,6-10H2,1-3H3
InChIKeyBQKYJUPTLPFHCM-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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

Isopropylcyclohexane
CID 12763
sec-Butylcyclohexane
CID 23468
1-Methyl-2-propylcyclohexane
CID 107252
1,2-Dimethylcyclohexane
CID 11416
1,2,3-Trimethylcyclohexane
CID 15507
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
2-Cyclohexyloctane
CID 17901
(1-Methylbutyl)cyclohexane
CID 543985

Frequently Asked Questions

What is the IUPAC name of 1-hex-4-yn-2-yl-2-methylcyclohexane?
The IUPAC name of 1-hex-4-yn-2-yl-2-methylcyclohexane (CID 123680806) is 1-hex-4-yn-2-yl-2-methylcyclohexane.
What is the SMILES notation for 1-hex-4-yn-2-yl-2-methylcyclohexane?
The canonical SMILES for 1-hex-4-yn-2-yl-2-methylcyclohexane is CC#CCC(C)C1CCCCC1C.
What is the InChIKey of 1-hex-4-yn-2-yl-2-methylcyclohexane?
The InChIKey is BQKYJUPTLPFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-4-5-8-11(2)13-10-7-6-9-12(13)3/h11-13H,6-10H2,1-3H3.
What are the key properties of 1-hex-4-yn-2-yl-2-methylcyclohexane?
1-hex-4-yn-2-yl-2-methylcyclohexane has a molecular weight of 178.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-4-yn-2-yl-2-methylcyclohexane is sourced from PubChem (CID 123680806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).