methyl 2-methyl-3-oxohept-6-enoate

C9H14O3 — CID 11147973

IUPACmethyl 2-methyl-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(C)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-8(10)7(2)9(11)12-3/h4,7H,1,5-6H2,2-3H3
InChIKeyFQHUNZLHBWSWNQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds5

About methyl 2-methyl-3-oxohept-6-enoate

methyl 2-methyl-3-oxohept-6-enoate (PubChem CID 11147973) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxohept-6-enoate
PubChem CID11147973
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-methyl-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(C)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-5-6-8(10)7(2)9(11)12-3/h4,7H,1,5-6H2,2-3H3
InChIKeyFQHUNZLHBWSWNQ-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxo-6-heptenoate
CID 247666
4-Pentenoic acid, 2-acetyl-, methyl ester
CID 107187
Methyl 3-oxo-6-heptenoate
CID 366065
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
7-Octenoic acid, 3-oxo-, methyl ester
CID 11344242
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
6-Heptenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10774338
Dimethyl 2-(but-3-en-1-yl)malonate
CID 10899360
Cyclopropanecarboxylic acid, 1-acetyl-2-ethenyl-, methyl ester
CID 10964908

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxohept-6-enoate?
The IUPAC name of methyl 2-methyl-3-oxohept-6-enoate (CID 11147973) is methyl 2-methyl-3-oxohept-6-enoate.
What is the SMILES notation for methyl 2-methyl-3-oxohept-6-enoate?
The canonical SMILES for methyl 2-methyl-3-oxohept-6-enoate is C=CCCC(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-oxohept-6-enoate?
The InChIKey is FQHUNZLHBWSWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-6-8(10)7(2)9(11)12-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-methyl-3-oxohept-6-enoate?
methyl 2-methyl-3-oxohept-6-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 11147973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).