ethyl 6-methoxy-2,6-dimethylheptanoate

C12H24O3 — CID 118230502

IUPACethyl 6-methoxy-2,6-dimethylheptanoate
SMILESCCOC(=O)C(C)CCCC(C)(C)OC
InChIInChI=1S/C12H24O3/c1-6-15-11(13)10(2)8-7-9-12(3,4)14-5/h10H,6-9H2,1-5H3
InChIKeyITSMSENAHGJBAG-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds7

About ethyl 6-methoxy-2,6-dimethylheptanoate

ethyl 6-methoxy-2,6-dimethylheptanoate (PubChem CID 118230502) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl 6-methoxy-2,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 6-methoxy-2,6-dimethylheptanoate
PubChem CID118230502
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl 6-methoxy-2,6-dimethylheptanoate
SMILESCCOC(=O)C(C)CCCC(C)(C)OC
InChIInChI=1S/C12H24O3/c1-6-15-11(13)10(2)8-7-9-12(3,4)14-5/h10H,6-9H2,1-5H3
InChIKeyITSMSENAHGJBAG-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-methoxy-2,5-dimethylhexanoate
CID 154290351
ethyl 2-methylhexanoate
CID 12714009
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CID 138478645
(3-methoxy-3-methylbutyl) 4-amino-2-methylbutanoate
CID 106666034
diethyl 2-methylhexanedioate
CID 568427
2-methylpentan-2-yl 2-methylhexanoate
CID 174502235
acetic acid;ethyl 2-methyldecanoate
CID 175237590
ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
CID 143719664
ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate
CID 106666825
ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate
CID 13390964
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-2,6-dimethylheptanoate?
The IUPAC name of ethyl 6-methoxy-2,6-dimethylheptanoate (CID 118230502) is ethyl 6-methoxy-2,6-dimethylheptanoate.
What is the SMILES notation for ethyl 6-methoxy-2,6-dimethylheptanoate?
The canonical SMILES for ethyl 6-methoxy-2,6-dimethylheptanoate is CCOC(=O)C(C)CCCC(C)(C)OC.
What is the InChIKey of ethyl 6-methoxy-2,6-dimethylheptanoate?
The InChIKey is ITSMSENAHGJBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-15-11(13)10(2)8-7-9-12(3,4)14-5/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 6-methoxy-2,6-dimethylheptanoate?
ethyl 6-methoxy-2,6-dimethylheptanoate has a molecular weight of 216.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-2,6-dimethylheptanoate is sourced from PubChem (CID 118230502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).