methyl (Z)-2-methoxy-7-oxohept-2-enoate

C9H14O4 — CID 102146385

IUPACmethyl (Z)-2-methoxy-7-oxohept-2-enoate
SMILESCOC(=O)/C(=C/CCCC=O)OC
InChIInChI=1S/C9H14O4/c1-12-8(9(11)13-2)6-4-3-5-7-10/h6-7H,3-5H2,1-2H3/b8-6-
InChIKeyKYOGBRCXRJFAKK-VURMDHGXSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds6

About methyl (Z)-2-methoxy-7-oxohept-2-enoate

methyl (Z)-2-methoxy-7-oxohept-2-enoate (PubChem CID 102146385) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (Z)-2-methoxy-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methoxy-7-oxohept-2-enoate
PubChem CID102146385
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (Z)-2-methoxy-7-oxohept-2-enoate
SMILESCOC(=O)/C(=C/CCCC=O)OC
InChIInChI=1S/C9H14O4/c1-12-8(9(11)13-2)6-4-3-5-7-10/h6-7H,3-5H2,1-2H3/b8-6-
InChIKeyKYOGBRCXRJFAKK-VURMDHGXSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-acetyloxyhept-2-enoate
CID 21632746
ethyl (E)-2-acetyloxyhept-2-enoate
CID 21632747
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756
Methyl 2-(acetyloxy)hex-2-enoate
CID 57322991
2-Pentenedioic acid, 2-methoxy-, dimethyl ester
CID 5364212
methyl (E)-2-methoxyhex-2-enoate
CID 11126534
methyl (Z)-2-acetyloxyhex-2-enoate
CID 101425208
ethyl (Z)-2-acetyloxyhex-2-enoate
CID 134880918
2-Hexenedioic acid, 2-methoxy-, dimethyl ester
CID 5364613
ethyl (Z)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632755
Ethyl 5-acetyl-4-oxopyran-2-carboxylate
CID 12689094
ethyl (Z)-2-acetyloxypent-2-enoate
CID 20347200

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methoxy-7-oxohept-2-enoate?
The IUPAC name of methyl (Z)-2-methoxy-7-oxohept-2-enoate (CID 102146385) is methyl (Z)-2-methoxy-7-oxohept-2-enoate.
What is the SMILES notation for methyl (Z)-2-methoxy-7-oxohept-2-enoate?
The canonical SMILES for methyl (Z)-2-methoxy-7-oxohept-2-enoate is COC(=O)/C(=C/CCCC=O)OC.
What is the InChIKey of methyl (Z)-2-methoxy-7-oxohept-2-enoate?
The InChIKey is KYOGBRCXRJFAKK-VURMDHGXSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-8(9(11)13-2)6-4-3-5-7-10/h6-7H,3-5H2,1-2H3/b8-6-.
What are the key properties of methyl (Z)-2-methoxy-7-oxohept-2-enoate?
methyl (Z)-2-methoxy-7-oxohept-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methoxy-7-oxohept-2-enoate is sourced from PubChem (CID 102146385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).