ethyl 5-ethylheptanoate

C11H22O2 — CID 57319942

IUPACethyl 5-ethylheptanoate
SMILESCCOC(=O)CCCC(CC)CC
InChIInChI=1S/C11H22O2/c1-4-10(5-2)8-7-9-11(12)13-6-3/h10H,4-9H2,1-3H3
InChIKeyXFAIBXLZDGEJLE-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds7

About ethyl 5-ethylheptanoate

ethyl 5-ethylheptanoate (PubChem CID 57319942) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is ethyl 5-ethylheptanoate.

Molecular Properties

Compound Nameethyl 5-ethylheptanoate
PubChem CID57319942
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameethyl 5-ethylheptanoate
SMILESCCOC(=O)CCCC(CC)CC
InChIInChI=1S/C11H22O2/c1-4-10(5-2)8-7-9-11(12)13-6-3/h10H,4-9H2,1-3H3
InChIKeyXFAIBXLZDGEJLE-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-ethyl-7-iodoheptanoate
CID 54154836
10-ethoxy-3-ethyl-10-oxodecanoic acid
CID 89315767
diethyl hexanedioate
CID 160747628
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl 5-amino-5-bromopentanoate
CID 88722728
diethyl 3-methylheptanedioate
CID 121008602
diethyl 2-methylhexanedioate
CID 568427
ethyl 4-(2-ethylhexylamino)butanoate
CID 60683102
diethyl icosanedioate
CID 5058538
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
ethyl (5R)-5-hydroxynonanoate
CID 118890324
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethylheptanoate?
The IUPAC name of ethyl 5-ethylheptanoate (CID 57319942) is ethyl 5-ethylheptanoate.
What is the SMILES notation for ethyl 5-ethylheptanoate?
The canonical SMILES for ethyl 5-ethylheptanoate is CCOC(=O)CCCC(CC)CC.
What is the InChIKey of ethyl 5-ethylheptanoate?
The InChIKey is XFAIBXLZDGEJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-10(5-2)8-7-9-11(12)13-6-3/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 5-ethylheptanoate?
ethyl 5-ethylheptanoate has a molecular weight of 186.29 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethylheptanoate is sourced from PubChem (CID 57319942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).