[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate

C18H26O2 — CID 138965250

IUPAC[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate
SMILESC=C(C)C#CC(C[C@]1(C)C=CCC(C)(C)C1)OC(C)=O
InChIInChI=1S/C18H26O2/c1-14(2)8-9-16(20-15(3)19)12-18(6)11-7-10-17(4,5)13-18/h7,11,16H,1,10,12-13H2,2-6H3/t16?,18-/m0/s1
InChIKeySUGDZAQYVTUBJP-DAFXYXGESA-N
MW274.40 g/mol
LogP4.27
Rot. Bonds3

About [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate

[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate (PubChem CID 138965250) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate
PubChem CID138965250
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate
SMILESC=C(C)C#CC(C[C@]1(C)C=CCC(C)(C)C1)OC(C)=O
InChIInChI=1S/C18H26O2/c1-14(2)8-9-16(20-15(3)19)12-18(6)11-7-10-17(4,5)13-18/h7,11,16H,1,10,12-13H2,2-6H3/t16?,18-/m0/s1
InChIKeySUGDZAQYVTUBJP-DAFXYXGESA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate?
The IUPAC name of [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate (CID 138965250) is [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate.
What is the SMILES notation for [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate?
The canonical SMILES for [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate is C=C(C)C#CC(C[C@]1(C)C=CCC(C)(C)C1)OC(C)=O.
What is the InChIKey of [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate?
The InChIKey is SUGDZAQYVTUBJP-DAFXYXGESA-N. The full InChI is InChI=1S/C18H26O2/c1-14(2)8-9-16(20-15(3)19)12-18(6)11-7-10-17(4,5)13-18/h7,11,16H,1,10,12-13H2,2-6H3/t16?,18-/m0/s1.
What are the key properties of [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate?
[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate has a molecular weight of 274.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate is sourced from PubChem (CID 138965250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).