ethyl (E)-4-ethylhex-4-enoate

C10H18O2 — CID 25229380

IUPACethyl (E)-4-ethylhex-4-enoate
SMILESC/C=C(\CC)CCC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-9(5-2)7-8-10(11)12-6-3/h4H,5-8H2,1-3H3/b9-4+
InChIKeyHCCQAZIERXLKKS-RUDMXATFSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds5

About ethyl (E)-4-ethylhex-4-enoate

ethyl (E)-4-ethylhex-4-enoate (PubChem CID 25229380) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-4-ethylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-ethylhex-4-enoate
PubChem CID25229380
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-4-ethylhex-4-enoate
SMILESC/C=C(\CC)CCC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-9(5-2)7-8-10(11)12-6-3/h4H,5-8H2,1-3H3/b9-4+
InChIKeyHCCQAZIERXLKKS-RUDMXATFSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl 4-formylpent-4-enoate
CID 13223493
4-O-ethyl 1-O-methyl butanedioate
CID 522068
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate;ethyl propanoate
CID 159309203
ethyl 5-amino-4-methylpent-4-enoate
CID 174433191
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
ethyl (Z)-4-(diethoxymethyl)hex-4-enoate
CID 24977307
ethyl 3-hydroxypropanoate
CID 160663371

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-ethylhex-4-enoate?
The IUPAC name of ethyl (E)-4-ethylhex-4-enoate (CID 25229380) is ethyl (E)-4-ethylhex-4-enoate.
What is the SMILES notation for ethyl (E)-4-ethylhex-4-enoate?
The canonical SMILES for ethyl (E)-4-ethylhex-4-enoate is C/C=C(\CC)CCC(=O)OCC.
What is the InChIKey of ethyl (E)-4-ethylhex-4-enoate?
The InChIKey is HCCQAZIERXLKKS-RUDMXATFSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-9(5-2)7-8-10(11)12-6-3/h4H,5-8H2,1-3H3/b9-4+.
What are the key properties of ethyl (E)-4-ethylhex-4-enoate?
ethyl (E)-4-ethylhex-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-ethylhex-4-enoate is sourced from PubChem (CID 25229380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).