ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate

C11H16O4 — CID 14484448

IUPACethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CC[C@H]1OC(C)=O
InChIInChI=1S/C11H16O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h4-5,9-10H,3,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyAFUKURUQYPOHAL-NXEZZACHSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate

ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate (PubChem CID 14484448) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate
PubChem CID14484448
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CC[C@H]1OC(C)=O
InChIInChI=1S/C11H16O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h4-5,9-10H,3,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyAFUKURUQYPOHAL-NXEZZACHSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
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

3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
Siglure
CID 164964
3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraen-1-yl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl]oxetan-2-one
CID 129320439
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl cyclohex-3-ene-1,1-dicarboxylate
CID 283136
ethyl (1S)-cyclohex-3-ene-1-carboxylate
CID 40552901
1-Methylpropyl trans-6-methyl-3-cyclohexene-1-carboxylate
CID 68112639
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate (CID 14484448) is ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=CC[C@H]1OC(C)=O.
What is the InChIKey of ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is AFUKURUQYPOHAL-NXEZZACHSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h4-5,9-10H,3,6-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate?
ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R)-6-acetyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14484448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).