acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol

C22H36O8 — CID 161310879

IUPACacetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
SMILESC=CCO[C@@H]1CCC[C@H]1O.C=CCO[C@@H]1CCC[C@H]1OC(C)=O.CC(=O)OC(C)=O
InChIInChI=1S/C10H16O3.C8H14O2.C4H6O3/c1-3-7-12-9-5-4-6-10(9)13-8(2)11;1-2-6-10-8-5-3-4-7(8)9;1-3(5)7-4(2)6/h3,9-10H,1,4-7H2,2H3;2,7-9H,1,3-6H2;1-2H3/t9-,10-;7-,8-;/m11./s1
InChIKeyVIWITEGRFMAXIM-IQFYAPODSA-N
MW428.52 g/mol
LogP2.87
Rot. Bonds7

About acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol

acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol (PubChem CID 161310879) has the molecular formula C22H36O8 and a molecular weight of 428.52 g/mol. Its IUPAC name is acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol.

Molecular Properties

Compound Nameacetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
PubChem CID161310879
Molecular FormulaC22H36O8
Molecular Weight428.52 g/mol
Exact Mass428.24
IUPAC Nameacetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
SMILESC=CCO[C@@H]1CCC[C@H]1O.C=CCO[C@@H]1CCC[C@H]1OC(C)=O.CC(=O)OC(C)=O
InChIInChI=1S/C10H16O3.C8H14O2.C4H6O3/c1-3-7-12-9-5-4-6-10(9)13-8(2)11;1-2-6-10-8-5-3-4-7(8)9;1-3(5)7-4(2)6/h3,9-10H,1,4-7H2,2H3;2,7-9H,1,3-6H2;1-2H3/t9-,10-;7-,8-;/m11./s1
InChIKeyVIWITEGRFMAXIM-IQFYAPODSA-N
XLogP2.87
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
The IUPAC name of acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol (CID 161310879) is acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol.
What is the SMILES notation for acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
The canonical SMILES for acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol is C=CCO[C@@H]1CCC[C@H]1O.C=CCO[C@@H]1CCC[C@H]1OC(C)=O.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
The InChIKey is VIWITEGRFMAXIM-IQFYAPODSA-N. The full InChI is InChI=1S/C10H16O3.C8H14O2.C4H6O3/c1-3-7-12-9-5-4-6-10(9)13-8(2)11;1-2-6-10-8-5-3-4-7(8)9;1-3(5)7-4(2)6/h3,9-10H,1,4-7H2,2H3;2,7-9H,1,3-6H2;1-2H3/t9-,10-;7-,8-;/m11./s1.
What are the key properties of acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol has a molecular weight of 428.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol is sourced from PubChem (CID 161310879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).