[(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate

C12H16O3 — CID 135082395

IUPAC[(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate
SMILESC=C1CC[C@](OC(C)=O)(C(C)=O)CC1=C
InChIInChI=1S/C12H16O3/c1-8-5-6-12(10(3)13,7-9(8)2)15-11(4)14/h1-2,5-7H2,3-4H3/t12-/m1/s1
InChIKeyBIIVMNRMIOJFGA-GFCCVEGCSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds2

About [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate

[(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate (PubChem CID 135082395) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate
PubChem CID135082395
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate
SMILESC=C1CC[C@](OC(C)=O)(C(C)=O)CC1=C
InChIInChI=1S/C12H16O3/c1-8-5-6-12(10(3)13,7-9(8)2)15-11(4)14/h1-2,5-7H2,3-4H3/t12-/m1/s1
InChIKeyBIIVMNRMIOJFGA-GFCCVEGCSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-cyclopentyl-2-oxobut-3-enoate
CID 21443882
Tert-pentyl 1-methoxy-4-methylenecyclohexane-1-carboxylate
CID 90359350
1-(1-Methoxy-4-methylidenecyclohexyl)ethanone
CID 90364768
Tert-pentyl 1-ethoxy-4-methylenecyclohexane-1-carboxylate
CID 90364770
Butyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
CID 90368251
Butyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
CID 90368254
(1-Acetyl-4-methylcyclohex-3-en-1-yl) acetate
CID 101526883
(4-Ethenyl-1-methyl-2-oxocyclohexyl) acetate
CID 132084976
tert-Butyl 2-(4-methylenecyclohexyl)acetate
CID 155188461
(1-Acetyl-4-methylcyclohex-3-en-1-yl) pentanoate
CID 155474130
[(1R)-1-acetyl-4-methylcyclohex-3-en-1-yl] acetate
CID 155574078
[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate
CID 155574097

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate?
The IUPAC name of [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate (CID 135082395) is [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate.
What is the SMILES notation for [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate?
The canonical SMILES for [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate is C=C1CC[C@](OC(C)=O)(C(C)=O)CC1=C.
What is the InChIKey of [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate?
The InChIKey is BIIVMNRMIOJFGA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-5-6-12(10(3)13,7-9(8)2)15-11(4)14/h1-2,5-7H2,3-4H3/t12-/m1/s1.
What are the key properties of [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate?
[(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate is sourced from PubChem (CID 135082395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).