dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate

C11H16O6 — CID 11993938

IUPACdimethyl (Z)-2-methoxy-7-oxooct-2-enedioate
SMILESCOC(=O)C(=O)CCC/C=C(\OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-15-9(11(14)17-3)7-5-4-6-8(12)10(13)16-2/h7H,4-6H2,1-3H3/b9-7-
InChIKeyUSPYOTGAWPTUDW-CLFYSBASSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds7

About dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate

dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate (PubChem CID 11993938) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methoxy-7-oxooct-2-enedioate
PubChem CID11993938
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedimethyl (Z)-2-methoxy-7-oxooct-2-enedioate
SMILESCOC(=O)C(=O)CCC/C=C(\OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-15-9(11(14)17-3)7-5-4-6-8(12)10(13)16-2/h7H,4-6H2,1-3H3/b9-7-
InChIKeyUSPYOTGAWPTUDW-CLFYSBASSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxoundec-10-enoate
CID 163362437
methyl 7-amino-2,7-dioxoheptanoate
CID 146281507
dimethyl (Z)-2-methoxypent-2-enedioate
CID 5364212
methyl 5-amino-2-oxopentanoate;hydrochloride
CID 140983642
dimethyl (2E,6Z)-2-[tert-butyl(dimethyl)silyl]oxy-7-methoxyocta-2,6-dienedioate
CID 11993936
(E)-2-methoxyhept-2-enoic acid
CID 87190436
methyl (2Z,6E,8E)-2-methoxy-6-methyl-8-(trifluoromethyl)deca-2,6,8-trienoate
CID 162557653
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl 2-oxopentanedioate
CID 25775
methyl (Z)-2-butylhept-2-enoate
CID 11550182
methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate
CID 153375726

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate (CID 11993938) is dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate is COC(=O)C(=O)CCC/C=C(\OC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate?
The InChIKey is USPYOTGAWPTUDW-CLFYSBASSA-N. The full InChI is InChI=1S/C11H16O6/c1-15-9(11(14)17-3)7-5-4-6-8(12)10(13)16-2/h7H,4-6H2,1-3H3/b9-7-.
What are the key properties of dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate?
dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-methoxy-7-oxooct-2-enedioate is sourced from PubChem (CID 11993938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).