[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate

C10H14O4 — CID 12696434

IUPAC[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3,5,9-10H,4,6H2,1-2H3/t9-,10+/m1/s1
InChIKeyVIHKZZZQEYHVJC-ZJUUUORDSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds2

About [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate

[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate (PubChem CID 12696434) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
PubChem CID12696434
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3,5,9-10H,4,6H2,1-2H3/t9-,10+/m1/s1
InChIKeyVIHKZZZQEYHVJC-ZJUUUORDSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
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

[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280
[(1R,4Z,6R,7S,8S)-6,7,8-tris(phenylmethoxy)cyclooct-4-en-1-yl] acetate
CID 10844304
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 2734742
[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
CID 12966557
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(1R,4Z,6R,7R,8S)-7,8-bis(phenylmethoxy)-6-triethylsilyloxycyclooct-4-en-1-yl] acetate
CID 10553755
(6-methylcyclohex-2-en-1-yl) carbamate
CID 174949561

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate (CID 12696434) is [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1CCC=C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate?
The InChIKey is VIHKZZZQEYHVJC-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3,5,9-10H,4,6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate?
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 12696434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).