3,7-dimethyloctan-3-yl propanoate

C13H26O2 — CID 166045706

IUPAC3,7-dimethyloctan-3-yl propanoate
SMILESCCC(=O)OC(C)(CC)CCCC(C)C
InChIInChI=1S/C13H26O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h11H,6-10H2,1-5H3
InChIKeyZFXUIYVWCHCHJS-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds7

About 3,7-dimethyloctan-3-yl propanoate

3,7-dimethyloctan-3-yl propanoate (PubChem CID 166045706) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3,7-dimethyloctan-3-yl propanoate.

Molecular Properties

Compound Name3,7-dimethyloctan-3-yl propanoate
PubChem CID166045706
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3,7-dimethyloctan-3-yl propanoate
SMILESCCC(=O)OC(C)(CC)CCCC(C)C
InChIInChI=1S/C13H26O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h11H,6-10H2,1-5H3
InChIKeyZFXUIYVWCHCHJS-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5,5-trimethylheptan-3-yl propanoate
CID 126669172
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
14-methoxy-2,6,10,14-tetramethylhexadecane
CID 91173941
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
2-ethyl-2,6-dimethylheptanal
CID 57421645
tert-butyl propanoate;hydrobromide
CID 172778720
2-(3,7-dimethyloctan-3-yloxy)benzoic acid
CID 175824429
3,3,7-trimethyloctan-2-one
CID 88712465
propanoyl 4-methylpentanoate
CID 175419414

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctan-3-yl propanoate?
The IUPAC name of 3,7-dimethyloctan-3-yl propanoate (CID 166045706) is 3,7-dimethyloctan-3-yl propanoate.
What is the SMILES notation for 3,7-dimethyloctan-3-yl propanoate?
The canonical SMILES for 3,7-dimethyloctan-3-yl propanoate is CCC(=O)OC(C)(CC)CCCC(C)C.
What is the InChIKey of 3,7-dimethyloctan-3-yl propanoate?
The InChIKey is ZFXUIYVWCHCHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h11H,6-10H2,1-5H3.
What are the key properties of 3,7-dimethyloctan-3-yl propanoate?
3,7-dimethyloctan-3-yl propanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctan-3-yl propanoate is sourced from PubChem (CID 166045706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).