2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate

C17H26O2 — CID 165059831

IUPAC2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate
SMILESCC#CC(C)(OC(=O)C(C)(C)CC)C1C=CCCC1
InChIInChI=1S/C17H26O2/c1-6-13-17(5,14-11-9-8-10-12-14)19-15(18)16(3,4)7-2/h9,11,14H,7-8,10,12H2,1-5H3
InChIKeyYSDFRGHNHCKYNE-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds4

About 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate

2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate (PubChem CID 165059831) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate
PubChem CID165059831
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate
SMILESCC#CC(C)(OC(=O)C(C)(C)CC)C1C=CCCC1
InChIInChI=1S/C17H26O2/c1-6-13-17(5,14-11-9-8-10-12-14)19-15(18)16(3,4)7-2/h9,11,14H,7-8,10,12H2,1-5H3
InChIKeyYSDFRGHNHCKYNE-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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'}

Analyze 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohex-2-en-1-yl-2-methylbutanoic acid
CID 112704157
ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate
CID 11130042
dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
CID 101150599
2-cyclohex-2-en-1-yl-2-methylpentan-3-one
CID 59350174
(3R)-3-tert-butylcyclohexene
CID 12523764
3-(3-cyclopenta-2,4-dien-1-ylpentan-3-yl)cyclohexene
CID 102026585
diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
CID 11044167
2-cyclohex-2-en-1-yl-2,4-dimethylpentanoic acid
CID 154015251
dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 12000438
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
2-methylhex-3-yn-2-yl 2,2-dimethylbutanoate
CID 164803614

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate (CID 165059831) is 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate is CC#CC(C)(OC(=O)C(C)(C)CC)C1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate?
The InChIKey is YSDFRGHNHCKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-13-17(5,14-11-9-8-10-12-14)19-15(18)16(3,4)7-2/h9,11,14H,7-8,10,12H2,1-5H3.
What are the key properties of 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate?
2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 165059831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).