ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate

C12H18O5 — CID 10444402

IUPACethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C\C(C)(CCC(C)=O)OC=O
InChIInChI=1S/C12H18O5/c1-4-16-11(15)6-8-12(3,17-9-13)7-5-10(2)14/h6,8-9H,4-5,7H2,1-3H3/b8-6-
InChIKeyHXMHWPNZHDKHPP-VURMDHGXSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds8

About ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate

ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate (PubChem CID 10444402) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate
PubChem CID10444402
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C\C(C)(CCC(C)=O)OC=O
InChIInChI=1S/C12H18O5/c1-4-16-11(15)6-8-12(3,17-9-13)7-5-10(2)14/h6,8-9H,4-5,7H2,1-3H3/b8-6-
InChIKeyHXMHWPNZHDKHPP-VURMDHGXSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11109605
CID 6444323
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diethyl (E)-4-oxohept-2-enedioate
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Pyrenophorin
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Pestalotioprolide D
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CID 586634
CID 586634
methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate
CID 10966247
Diethyl 4-oxohept-2-enedioate
CID 71363531
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal
CID 101231234
Methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate
CID 101399371
3-[(2R)-2-methyl-5-oxofuran-2-yl]propanal
CID 101897150
CID 132525152
CID 132525152

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate?
The IUPAC name of ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate (CID 10444402) is ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate.
What is the SMILES notation for ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate?
The canonical SMILES for ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate is CCOC(=O)/C=C\C(C)(CCC(C)=O)OC=O.
What is the InChIKey of ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate?
The InChIKey is HXMHWPNZHDKHPP-VURMDHGXSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-16-11(15)6-8-12(3,17-9-13)7-5-10(2)14/h6,8-9H,4-5,7H2,1-3H3/b8-6-.
What are the key properties of ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate?
ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate is sourced from PubChem (CID 10444402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).