methyl 3,7-dimethyloctanoate

C11H22O2 — CID 14718574

IUPACmethyl 3,7-dimethyloctanoate
SMILESCOC(=O)CC(C)CCCC(C)C
InChIInChI=1S/C11H22O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h9-10H,5-8H2,1-4H3
InChIKeySEWKDXWPZABVQY-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.01
Rot. Bonds6

About methyl 3,7-dimethyloctanoate

methyl 3,7-dimethyloctanoate (PubChem CID 14718574) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is methyl 3,7-dimethyloctanoate.

Molecular Properties

Compound Namemethyl 3,7-dimethyloctanoate
PubChem CID14718574
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namemethyl 3,7-dimethyloctanoate
SMILESCOC(=O)CC(C)CCCC(C)C
InChIInChI=1S/C11H22O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h9-10H,5-8H2,1-4H3
InChIKeySEWKDXWPZABVQY-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dimethyloctanoate?
The IUPAC name of methyl 3,7-dimethyloctanoate (CID 14718574) is methyl 3,7-dimethyloctanoate.
What is the SMILES notation for methyl 3,7-dimethyloctanoate?
The canonical SMILES for methyl 3,7-dimethyloctanoate is COC(=O)CC(C)CCCC(C)C.
What is the InChIKey of methyl 3,7-dimethyloctanoate?
The InChIKey is SEWKDXWPZABVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 3,7-dimethyloctanoate?
methyl 3,7-dimethyloctanoate has a molecular weight of 186.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dimethyloctanoate is sourced from PubChem (CID 14718574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).