ethyl 6-acetyloxy-5-methylheptanoate

C12H22O4 — CID 91156988

IUPACethyl 6-acetyloxy-5-methylheptanoate
SMILESCCOC(=O)CCCC(C)C(C)OC(C)=O
InChIInChI=1S/C12H22O4/c1-5-15-12(14)8-6-7-9(2)10(3)16-11(4)13/h9-10H,5-8H2,1-4H3
InChIKeyJSTVRWROJIIBEN-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds7

About ethyl 6-acetyloxy-5-methylheptanoate

ethyl 6-acetyloxy-5-methylheptanoate (PubChem CID 91156988) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 6-acetyloxy-5-methylheptanoate.

Molecular Properties

Compound Nameethyl 6-acetyloxy-5-methylheptanoate
PubChem CID91156988
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 6-acetyloxy-5-methylheptanoate
SMILESCCOC(=O)CCCC(C)C(C)OC(C)=O
InChIInChI=1S/C12H22O4/c1-5-15-12(14)8-6-7-9(2)10(3)16-11(4)13/h9-10H,5-8H2,1-4H3
InChIKeyJSTVRWROJIIBEN-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-acetyloxyhexanoate
CID 529299
3-methylheptan-2-yl acetate
CID 91461140
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
diethyl 3-methylheptanedioate
CID 121008602
diethyl 2-methylhexanedioate
CID 568427
ethyl 9,10-dimethylhexadecanoate
CID 71392798
diethyl 4-acetylheptanedioate
CID 15669145
ethyl 4,5-dimethylnonanoate
CID 91431397
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
[(2S,3S,7R,9S)-3,7,9-trimethyltridecan-2-yl] acetate
CID 87224959

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyloxy-5-methylheptanoate?
The IUPAC name of ethyl 6-acetyloxy-5-methylheptanoate (CID 91156988) is ethyl 6-acetyloxy-5-methylheptanoate.
What is the SMILES notation for ethyl 6-acetyloxy-5-methylheptanoate?
The canonical SMILES for ethyl 6-acetyloxy-5-methylheptanoate is CCOC(=O)CCCC(C)C(C)OC(C)=O.
What is the InChIKey of ethyl 6-acetyloxy-5-methylheptanoate?
The InChIKey is JSTVRWROJIIBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-15-12(14)8-6-7-9(2)10(3)16-11(4)13/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 6-acetyloxy-5-methylheptanoate?
ethyl 6-acetyloxy-5-methylheptanoate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyloxy-5-methylheptanoate is sourced from PubChem (CID 91156988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).