cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane

C11H18 — CID 143799857

IUPACcis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane
SMILESC#C[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h1,9-10H,6-8H2,2-4H3/t9-,10+/m0/s1
InChIKeyQJCRZXISXFWFMV-VHSXEESVSA-N
MW150.27 g/mol
LogP3.08
Rot. Bonds

About cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane

cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane (PubChem CID 143799857) has the molecular formula C11H18 and a molecular weight of 150.27 g/mol. Its IUPAC name is cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Namecis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane
PubChem CID143799857
Molecular FormulaC11H18
Molecular Weight150.27 g/mol
Exact Mass150.14
IUPAC Namecis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane
SMILESC#C[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h1,9-10H,6-8H2,2-4H3/t9-,10+/m0/s1
InChIKeyQJCRZXISXFWFMV-VHSXEESVSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 53.08
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

2-Butyl-1,1,3-trimethylcyclohexane
CID 549926
1,1,2,3-Tetramethylcyclohexane
CID 549623
Cyclohexane, 2-ethyl-1,1,3-trimethyl-
CID 549923
1-Tert-butyl-4-ethynylcyclohexane
CID 10487233
(But-3-yn-2-yl)cyclohexane
CID 54488815
cis-(2R,3S)-2-ethyl-1,1,3-trimethylcyclohexane
CID 141429339
1-Ethyl-1-ethynylcyclohexane
CID 21360967
3-Ethynyl-1,1-dimethylcyclohexane
CID 137702141
1,1,3-Trimethyl-2-(3-methylpentyl)cyclohexane
CID 534950
Cyclohexane, 2-propyl-1,1,3-trimethyl-
CID 549909
1,1-Dimethyl-3-(prop-2-yn-1-yl)cyclohexane
CID 165606106
Pentamethylcyclohexan
CID 23124810

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane?
The IUPAC name of cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane (CID 143799857) is cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane.
What is the SMILES notation for cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane?
The canonical SMILES for cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane is C#C[C@@H]1[C@@H](C)CCCC1(C)C.
What is the InChIKey of cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane?
The InChIKey is QJCRZXISXFWFMV-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h1,9-10H,6-8H2,2-4H3/t9-,10+/m0/s1.
What are the key properties of cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane?
cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane has a molecular weight of 150.27 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-ethynyl-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 143799857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).