[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate

C9H14O5 — CID 173194613

IUPAC[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate
SMILESC/C=C(/C)OC(=O)O[C@H](C)OC(C)=O
InChIInChI=1S/C9H14O5/c1-5-6(2)12-9(11)14-8(4)13-7(3)10/h5,8H,1-4H3/b6-5-/t8-/m1/s1
InChIKeyZQRGEWFKUXVWDM-RPSMYOMKSA-N
MW202.21 g/mol
LogP1.97
Rot. Bonds3

About [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate

[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate (PubChem CID 173194613) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate
PubChem CID173194613
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate
SMILESC/C=C(/C)OC(=O)O[C@H](C)OC(C)=O
InChIInChI=1S/C9H14O5/c1-5-6(2)12-9(11)14-8(4)13-7(3)10/h5,8H,1-4H3/b6-5-/t8-/m1/s1
InChIKeyZQRGEWFKUXVWDM-RPSMYOMKSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
CID 18359389
1-silyloxyethyl acetate
CID 174935938
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
1-acetyloxyethyl 3-methoxybutanoate
CID 87922228
1-oxopropan-2-yloxycarbonyl acetate
CID 57152408
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(2S)-2-acetyloxypropanoic acid
CID 6326324
[(2E)-3-methylocta-2,7-dien-4-yl] acetate
CID 11789853
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate?
The IUPAC name of [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate (CID 173194613) is [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate.
What is the SMILES notation for [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate?
The canonical SMILES for [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate is C/C=C(/C)OC(=O)O[C@H](C)OC(C)=O.
What is the InChIKey of [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate?
The InChIKey is ZQRGEWFKUXVWDM-RPSMYOMKSA-N. The full InChI is InChI=1S/C9H14O5/c1-5-6(2)12-9(11)14-8(4)13-7(3)10/h5,8H,1-4H3/b6-5-/t8-/m1/s1.
What are the key properties of [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate?
[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate has a molecular weight of 202.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate is sourced from PubChem (CID 173194613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).