methyl 6-methyl-7-oxoheptanoate

C9H16O3 — CID 19897350

IUPACmethyl 6-methyl-7-oxoheptanoate
SMILESCOC(=O)CCCCC(C)C=O
InChIInChI=1S/C9H16O3/c1-8(7-10)5-3-4-6-9(11)12-2/h7-8H,3-6H2,1-2H3
InChIKeyJCZUPLCTYRPQTH-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds6

About methyl 6-methyl-7-oxoheptanoate

methyl 6-methyl-7-oxoheptanoate (PubChem CID 19897350) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 6-methyl-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 6-methyl-7-oxoheptanoate
PubChem CID19897350
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 6-methyl-7-oxoheptanoate
SMILESCOC(=O)CCCCC(C)C=O
InChIInChI=1S/C9H16O3/c1-8(7-10)5-3-4-6-9(11)12-2/h7-8H,3-6H2,1-2H3
InChIKeyJCZUPLCTYRPQTH-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate
CID 159888667
methyl 10-chloro-11-oxoundecanoate
CID 71410947
methyl 21-methyldocosanoate
CID 14178788
dimethyl 2-methylnonanedioate
CID 560319
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 6-chloroheptanoate
CID 11423919
methyl 9-hydroxydecanoate
CID 530430
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate
CID 139403521
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-7-oxoheptanoate?
The IUPAC name of methyl 6-methyl-7-oxoheptanoate (CID 19897350) is methyl 6-methyl-7-oxoheptanoate.
What is the SMILES notation for methyl 6-methyl-7-oxoheptanoate?
The canonical SMILES for methyl 6-methyl-7-oxoheptanoate is COC(=O)CCCCC(C)C=O.
What is the InChIKey of methyl 6-methyl-7-oxoheptanoate?
The InChIKey is JCZUPLCTYRPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(7-10)5-3-4-6-9(11)12-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 6-methyl-7-oxoheptanoate?
methyl 6-methyl-7-oxoheptanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-oxoheptanoate is sourced from PubChem (CID 19897350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).