ethyl (3R)-3,7,7-trimethyloctanoate

C13H26O2 — CID 138487370

IUPACethyl (3R)-3,7,7-trimethyloctanoate
SMILESCCOC(=O)C[C@H](C)CCCC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-15-12(14)10-11(2)8-7-9-13(3,4)5/h11H,6-10H2,1-5H3/t11-/m1/s1
InChIKeyOFBSWKHGWLXSEY-LLVKDONJSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds6

About ethyl (3R)-3,7,7-trimethyloctanoate

ethyl (3R)-3,7,7-trimethyloctanoate (PubChem CID 138487370) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethyl (3R)-3,7,7-trimethyloctanoate.

Molecular Properties

Compound Nameethyl (3R)-3,7,7-trimethyloctanoate
PubChem CID138487370
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethyl (3R)-3,7,7-trimethyloctanoate
SMILESCCOC(=O)C[C@H](C)CCCC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-15-12(14)10-11(2)8-7-9-13(3,4)5/h11H,6-10H2,1-5H3/t11-/m1/s1
InChIKeyOFBSWKHGWLXSEY-LLVKDONJSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 3-methylheptanedioate
CID 121008602
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984
methyl 3,20,20-trimethylhenicosanoate
CID 568121
ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate
CID 21437666
ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate
CID 21437693
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane
CID 157484455
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate
CID 13390964
2,2,6-trimethyloctane
CID 522006
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
ethyl 5-acetamido-3-methylpentanoate
CID 91245879

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3,7,7-trimethyloctanoate?
The IUPAC name of ethyl (3R)-3,7,7-trimethyloctanoate (CID 138487370) is ethyl (3R)-3,7,7-trimethyloctanoate.
What is the SMILES notation for ethyl (3R)-3,7,7-trimethyloctanoate?
The canonical SMILES for ethyl (3R)-3,7,7-trimethyloctanoate is CCOC(=O)C[C@H](C)CCCC(C)(C)C.
What is the InChIKey of ethyl (3R)-3,7,7-trimethyloctanoate?
The InChIKey is OFBSWKHGWLXSEY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-15-12(14)10-11(2)8-7-9-13(3,4)5/h11H,6-10H2,1-5H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3,7,7-trimethyloctanoate?
ethyl (3R)-3,7,7-trimethyloctanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3,7,7-trimethyloctanoate is sourced from PubChem (CID 138487370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).