2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate

C13H20O2 — CID 91165512

IUPAC2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC1=CCCC=C1
InChIInChI=1S/C13H20O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyMNANGCCFNXUXJU-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate

2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate (PubChem CID 91165512) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate
PubChem CID91165512
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC1=CCCC=C1
InChIInChI=1S/C13H20O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyMNANGCCFNXUXJU-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl 4-amino-2,2,3,3-tetramethylbutanoate
CID 142457192
1-cyclohexa-1,5-dien-1-yl-3,3-dimethylpentan-2-one
CID 146396401
CID 145359118
CID 145359118
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylacetamide
CID 142459410
2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine
CID 143702950
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
CID 21280339
2-cyclohexa-1,5-dien-1-ylethanethiol
CID 143709620
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
CID 166895563
2-[6-(2-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]ethyl 2,2-dimethylpropanoate
CID 140927511
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate (CID 91165512) is 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate?
The InChIKey is MNANGCCFNXUXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h5,7-8H,4,6,9-10H2,1-3H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate?
2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91165512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).