ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate

C15H22O5 — CID 102491157

IUPACethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate
SMILESCCOC(=O)C(C/C(=C/COC(C)=O)C1CC1)C(C)=O
InChIInChI=1S/C15H22O5/c1-4-19-15(18)14(10(2)16)9-13(12-5-6-12)7-8-20-11(3)17/h7,12,14H,4-6,8-9H2,1-3H3/b13-7-
InChIKeyDRPFRMFIYLRTFU-QPEQYQDCSA-N
MW282.34 g/mol
LogP2.04
Rot. Bonds8

About ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate

ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate (PubChem CID 102491157) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate
PubChem CID102491157
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate
SMILESCCOC(=O)C(C/C(=C/COC(C)=O)C1CC1)C(C)=O
InChIInChI=1S/C15H22O5/c1-4-19-15(18)14(10(2)16)9-13(12-5-6-12)7-8-20-11(3)17/h7,12,14H,4-6,8-9H2,1-3H3/b13-7-
InChIKeyDRPFRMFIYLRTFU-QPEQYQDCSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate?
The IUPAC name of ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate (CID 102491157) is ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate?
The canonical SMILES for ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate is CCOC(=O)C(C/C(=C/COC(C)=O)C1CC1)C(C)=O.
What is the InChIKey of ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate?
The InChIKey is DRPFRMFIYLRTFU-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-19-15(18)14(10(2)16)9-13(12-5-6-12)7-8-20-11(3)17/h7,12,14H,4-6,8-9H2,1-3H3/b13-7-.
What are the key properties of ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate?
ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate has a molecular weight of 282.34 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate is sourced from PubChem (CID 102491157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).