acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane

C11H16 — CID 143198252

IUPACacetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane
SMILESC#C.C#C[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C9H14.C2H2/c1-3-9-6-4-5-8(2)7-9;1-2/h1,8-9H,4-7H2,2H3;1-2H/t8-,9+;/m1./s1
InChIKeyYBKMJCDXEBIQKK-RJUBDTSPSA-N
MW148.25 g/mol
LogP2.70
Rot. Bonds

About acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane

acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane (PubChem CID 143198252) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane.

Molecular Properties

Compound Nameacetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane
PubChem CID143198252
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Nameacetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane
SMILESC#C.C#C[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C9H14.C2H2/c1-3-9-6-4-5-8(2)7-9;1-2/h1,8-9H,4-7H2,2H3;1-2H/t8-,9+;/m1./s1
InChIKeyYBKMJCDXEBIQKK-RJUBDTSPSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 52.70
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

trans-(1R,3R)-1,3-diethynylcyclohexane
CID 45079190
(1R)-1,3-dimethylcyclohexane
CID 12594306
cis-(1R,3S)-3-ethynylcyclohexan-1-ol
CID 124603854
3-ethynylcyclohexan-1-amine
CID 134515034
3-ethynylcyclohexane-1-carboxylic acid
CID 139914297
CID 175388606
CID 175388606
magnesium;ethynylcyclobutane;hydride;hydrobromide
CID 173220731
cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde
CID 45079260
cis-(1R,3S)-1-chloro-3-methylcyclohexane
CID 643040
cyclooctane;methylcyclobutane
CID 159456217
1,5,9,13,17,21-hexamethylcyclotetracosane
CID 164675975
cyclobutane;cyclopropane;methylcyclobutane
CID 157419563

Frequently Asked Questions

What is the IUPAC name of acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane?
The IUPAC name of acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane (CID 143198252) is acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane.
What is the SMILES notation for acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane?
The canonical SMILES for acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane is C#C.C#C[C@H]1CCC[C@@H](C)C1.
What is the InChIKey of acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane?
The InChIKey is YBKMJCDXEBIQKK-RJUBDTSPSA-N. The full InChI is InChI=1S/C9H14.C2H2/c1-3-9-6-4-5-8(2)7-9;1-2/h1,8-9H,4-7H2,2H3;1-2H/t8-,9+;/m1./s1.
What are the key properties of acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane?
acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane has a molecular weight of 148.25 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane is sourced from PubChem (CID 143198252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).