prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate

C16H22O5 — CID 101378066

IUPACprop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate
SMILESC=CCOC(=O)OC1=C(C)CCC[C@]1(C)C(=O)OCC=C
InChIInChI=1S/C16H22O5/c1-5-10-19-14(17)16(4)9-7-8-12(3)13(16)21-15(18)20-11-6-2/h5-6H,1-2,7-11H2,3-4H3/t16-/m0/s1
InChIKeyPFYAWHJWFHSNMZ-INIZCTEOSA-N
MW294.35 g/mol
LogP3.52
Rot. Bonds6

About prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate

prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate (PubChem CID 101378066) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate
PubChem CID101378066
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameprop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate
SMILESC=CCOC(=O)OC1=C(C)CCC[C@]1(C)C(=O)OCC=C
InChIInChI=1S/C16H22O5/c1-5-10-19-14(17)16(4)9-7-8-12(3)13(16)21-15(18)20-11-6-2/h5-6H,1-2,7-11H2,3-4H3/t16-/m0/s1
InChIKeyPFYAWHJWFHSNMZ-INIZCTEOSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate (CID 101378066) is prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate is C=CCOC(=O)OC1=C(C)CCC[C@]1(C)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate?
The InChIKey is PFYAWHJWFHSNMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-10-19-14(17)16(4)9-7-8-12(3)13(16)21-15(18)20-11-6-2/h5-6H,1-2,7-11H2,3-4H3/t16-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate?
prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1,3-dimethyl-2-prop-2-enoxycarbonyloxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).