(5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate

C12H16O2 — CID 10976334

IUPAC(5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate
SMILESC=CC1=CC(OC(C)=O)=CC(C)(C)C1
InChIInChI=1S/C12H16O2/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,8H,1,7H2,2-4H3
InChIKeyHSXIIFQCFJAOIB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.98
Rot. Bonds2

About (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate

(5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate (PubChem CID 10976334) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate
PubChem CID10976334
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate
SMILESC=CC1=CC(OC(C)=O)=CC(C)(C)C1
InChIInChI=1S/C12H16O2/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,8H,1,7H2,2-4H3
InChIKeyHSXIIFQCFJAOIB-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate
CID 146220238
(3-oxocyclohexa-1,5-dien-1-yl) acetate
CID 18977842
(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate
CID 167074355
[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
CID 11074921
(5-acetyloxydispiro[2.2.26.23]deca-4,9-dien-10-yl) acetate
CID 24976993
(4-ethenylphenyl) acetate;oxirane
CID 158488844
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
benzene;(2-ethenylphenyl) acetate
CID 175577038
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
2-(3-ethenylcyclopent-2-en-1-yl)propan-2-yl acetate
CID 101186446

Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate?
The IUPAC name of (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate (CID 10976334) is (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate.
What is the SMILES notation for (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate?
The canonical SMILES for (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate is C=CC1=CC(OC(C)=O)=CC(C)(C)C1.
What is the InChIKey of (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate?
The InChIKey is HSXIIFQCFJAOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,8H,1,7H2,2-4H3.
What are the key properties of (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate?
(5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate has a molecular weight of 192.26 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate is sourced from PubChem (CID 10976334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).