ethyl (E)-oct-3-enoate

C10H18O2 — CID 5364397

IUPACethyl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyBCMYNNIPTQUKAC-BQYQJAHWSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About ethyl (E)-oct-3-enoate

ethyl (E)-oct-3-enoate (PubChem CID 5364397) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-oct-3-enoate.

Molecular Properties

Compound Nameethyl (E)-oct-3-enoate
PubChem CID5364397
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyBCMYNNIPTQUKAC-BQYQJAHWSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-3-HEXENYL ACETATE
CID 5363388
cis-3-Hexenyl propionate
CID 5365049
Hexenyl isobutanoate, (3Z)-
CID 5352539
cis-3-Hexenyl butanoate
CID 5352438
2-Hexenyl propionate, (2E)-
CID 5352463
3-Hexenyl acetate, (3E)-
CID 5352557
Hexenyl valerate, (3Z)-
CID 5367682
4-Tridecen-1-yl acetate, (4E)-
CID 5365748
5-Octenyl acetate, (5Z)-
CID 5352838
2-Heptenyl acetate, (2E)-
CID 5363203
5-Octenyl propionate, (5Z)-
CID 11041412
Ethyl cis-4-heptenoate
CID 15824502

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-oct-3-enoate?
The IUPAC name of ethyl (E)-oct-3-enoate (CID 5364397) is ethyl (E)-oct-3-enoate.
What is the SMILES notation for ethyl (E)-oct-3-enoate?
The canonical SMILES for ethyl (E)-oct-3-enoate is CCCC/C=C/CC(=O)OCC.
What is the InChIKey of ethyl (E)-oct-3-enoate?
The InChIKey is BCMYNNIPTQUKAC-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-oct-3-enoate?
ethyl (E)-oct-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-oct-3-enoate is sourced from PubChem (CID 5364397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).