[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate

C11H16O4 — CID 13377885

IUPAC[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H](OC(C)=O)CC1
InChIInChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h6,10-11H,4-5H2,1-3H3/t10-,11+/m0/s1
InChIKeyMGIXYJHTYGWVLW-WDEREUQCSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds2

About [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate

[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate (PubChem CID 13377885) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate
PubChem CID13377885
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H](OC(C)=O)CC1
InChIInChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h6,10-11H,4-5H2,1-3H3/t10-,11+/m0/s1
InChIKeyMGIXYJHTYGWVLW-WDEREUQCSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Carvyl acetate
CID 7335
Carvyl propionate, (+-)-
CID 7336
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
[(6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
CID 10730218
(+)-sarcophytoxin B
CID 14705435
Carvyl propionate, cis-(+/-)-
CID 688054
Piperityl acetate
CID 102578
cis-Carvyl propionate
CID 688051

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate (CID 13377885) is [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C(C)[C@H](OC(C)=O)CC1.
What is the InChIKey of [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is MGIXYJHTYGWVLW-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h6,10-11H,4-5H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate?
[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 13377885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).