trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane

C16H26 — CID 11113881

IUPACtrans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane
SMILESC=C[C@@]1(C)CCCC[C@H]1CC#CCCCC
InChIInChI=1S/C16H26/c1-4-6-7-8-9-12-15-13-10-11-14-16(15,3)5-2/h5,15H,2,4,6-7,10-14H2,1,3H3/t15-,16+/m1/s1
InChIKeyAZZXCAKUFYRNSM-CVEARBPZSA-N
MW218.38 g/mol
LogP4.95
Rot. Bonds4

About trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane

trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane (PubChem CID 11113881) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane.

Molecular Properties

Compound Nametrans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane
PubChem CID11113881
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Nametrans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane
SMILESC=C[C@@]1(C)CCCC[C@H]1CC#CCCCC
InChIInChI=1S/C16H26/c1-4-6-7-8-9-12-15-13-10-11-14-16(15,3)5-2/h5,15H,2,4,6-7,10-14H2,1,3H3/t15-,16+/m1/s1
InChIKeyAZZXCAKUFYRNSM-CVEARBPZSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane?
The IUPAC name of trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane (CID 11113881) is trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane.
What is the SMILES notation for trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane?
The canonical SMILES for trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane is C=C[C@@]1(C)CCCC[C@H]1CC#CCCCC.
What is the InChIKey of trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane?
The InChIKey is AZZXCAKUFYRNSM-CVEARBPZSA-N. The full InChI is InChI=1S/C16H26/c1-4-6-7-8-9-12-15-13-10-11-14-16(15,3)5-2/h5,15H,2,4,6-7,10-14H2,1,3H3/t15-,16+/m1/s1.
What are the key properties of trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane?
trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane has a molecular weight of 218.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane is sourced from PubChem (CID 11113881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).