pentyl 4-methyl-7-oxooctanoate

C14H26O3 — CID 59877771

IUPACpentyl 4-methyl-7-oxooctanoate
SMILESCCCCCOC(=O)CCC(C)CCC(C)=O
InChIInChI=1S/C14H26O3/c1-4-5-6-11-17-14(16)10-8-12(2)7-9-13(3)15/h12H,4-11H2,1-3H3
InChIKeyKABHFAJHOUVTCX-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.51
Rot. Bonds10

About pentyl 4-methyl-7-oxooctanoate

pentyl 4-methyl-7-oxooctanoate (PubChem CID 59877771) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is pentyl 4-methyl-7-oxooctanoate.

Molecular Properties

Compound Namepentyl 4-methyl-7-oxooctanoate
PubChem CID59877771
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namepentyl 4-methyl-7-oxooctanoate
SMILESCCCCCOC(=O)CCC(C)CCC(C)=O
InChIInChI=1S/C14H26O3/c1-4-5-6-11-17-14(16)10-8-12(2)7-9-13(3)15/h12H,4-11H2,1-3H3
InChIKeyKABHFAJHOUVTCX-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-methyldodecanoate
CID 135391572
dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
bis(4-methyloctyl) butanedioate
CID 177339681
9-oxodecyl octanoate
CID 166041748
4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641

Frequently Asked Questions

What is the IUPAC name of pentyl 4-methyl-7-oxooctanoate?
The IUPAC name of pentyl 4-methyl-7-oxooctanoate (CID 59877771) is pentyl 4-methyl-7-oxooctanoate.
What is the SMILES notation for pentyl 4-methyl-7-oxooctanoate?
The canonical SMILES for pentyl 4-methyl-7-oxooctanoate is CCCCCOC(=O)CCC(C)CCC(C)=O.
What is the InChIKey of pentyl 4-methyl-7-oxooctanoate?
The InChIKey is KABHFAJHOUVTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-5-6-11-17-14(16)10-8-12(2)7-9-13(3)15/h12H,4-11H2,1-3H3.
What are the key properties of pentyl 4-methyl-7-oxooctanoate?
pentyl 4-methyl-7-oxooctanoate has a molecular weight of 242.36 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-methyl-7-oxooctanoate is sourced from PubChem (CID 59877771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).