methyl 3-methyloctanoate

C10H20O2 — CID 523243

IUPACmethyl 3-methyloctanoate
SMILESCCCCCC(C)CC(=O)OC
InChIInChI=1S/C10H20O2/c1-4-5-6-7-9(2)8-10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyWBPRXFSAPGZIFP-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About methyl 3-methyloctanoate

methyl 3-methyloctanoate (PubChem CID 523243) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl 3-methyloctanoate.

Molecular Properties

Compound Namemethyl 3-methyloctanoate
PubChem CID523243
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl 3-methyloctanoate
SMILESCCCCCC(C)CC(=O)OC
InChIInChI=1S/C10H20O2/c1-4-5-6-7-9(2)8-10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyWBPRXFSAPGZIFP-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606
Ethyl cyclohexanoate
CID 18686
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Bis(2-ethylhexyl) azelate
CID 7642
Methyl cyclohexanecarboxylate
CID 20748
(R)-(-)-2-propyloctanoic acid
CID 208925
Ethyl cyclohexane propionate
CID 61466

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyloctanoate?
The IUPAC name of methyl 3-methyloctanoate (CID 523243) is methyl 3-methyloctanoate.
What is the SMILES notation for methyl 3-methyloctanoate?
The canonical SMILES for methyl 3-methyloctanoate is CCCCCC(C)CC(=O)OC.
What is the InChIKey of methyl 3-methyloctanoate?
The InChIKey is WBPRXFSAPGZIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-7-9(2)8-10(11)12-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 3-methyloctanoate?
methyl 3-methyloctanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyloctanoate is sourced from PubChem (CID 523243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).