2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane

C18H30 — CID 123486531

IUPAC2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane
SMILESC#CC1C(C)CC(C2CC2(C)C(C)C)C(C)C1C
InChIInChI=1S/C18H30/c1-8-15-12(4)9-16(14(6)13(15)5)17-10-18(17,7)11(2)3/h1,11-17H,9-10H2,2-7H3
InChIKeyGWEPBJGVMGNQLG-UHFFFAOYSA-N
MW246.44 g/mol
LogP4.85
Rot. Bonds2

About 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane

2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane (PubChem CID 123486531) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane.

Molecular Properties

Compound Name2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane
PubChem CID123486531
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane
SMILESC#CC1C(C)CC(C2CC2(C)C(C)C)C(C)C1C
InChIInChI=1S/C18H30/c1-8-15-12(4)9-16(14(6)13(15)5)17-10-18(17,7)11(2)3/h1,11-17H,9-10H2,2-7H3
InChIKeyGWEPBJGVMGNQLG-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 54.85
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

1-Tert-butyl-4-ethynylcyclohexane
CID 10487233
trans-(1S,3S)-1-tert-butyl-3-ethynylcyclohexane
CID 10511227
Cyclohexane, 2-ethynyl-4-methyl-1-(1-methylethyl)-, (1S,2R,4R)-(9CI)
CID 10535031
(1S,2S,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane
CID 10820921
cis-(1S,3R)-1-tert-butyl-3-ethynylcyclohexane
CID 10844762
1-Tert-butyl-4-(3,3-dimethylbut-1-ynyl)cyclohexane
CID 59476458
4-(2-Ethyl-2-hexan-2-yl-1-propylcyclopropyl)-1,2-dimethylcyclohexane
CID 91100689
5-(1-Cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane
CID 91345690
1-Heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane
CID 91435717
1-(3,3-Dimethylpent-4-ynyl)-1-methyl-2-propan-2-yl-3-propylcyclopropane
CID 91446725
3-(Cyclopropylmethyl)-1-ethyl-1,4-dimethylcyclohexane
CID 123184882
5,6,7-Trimethylspiro[2.5]octane
CID 123213187

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane?
The IUPAC name of 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane (CID 123486531) is 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane.
What is the SMILES notation for 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane?
The canonical SMILES for 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane is C#CC1C(C)CC(C2CC2(C)C(C)C)C(C)C1C.
What is the InChIKey of 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane?
The InChIKey is GWEPBJGVMGNQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-8-15-12(4)9-16(14(6)13(15)5)17-10-18(17,7)11(2)3/h1,11-17H,9-10H2,2-7H3.
What are the key properties of 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane?
2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane has a molecular weight of 246.44 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3,4-trimethyl-5-(2-methyl-2-propan-2-ylcyclopropyl)cyclohexane is sourced from PubChem (CID 123486531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).