ethyl hex-5-enoate

C8H14O2 — CID 6420258

IUPACethyl hex-5-enoate
SMILESC=CCCCC(=O)OCC
InChIInChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3
InChIKeyRJLJOXJZWMGEFD-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About ethyl hex-5-enoate

ethyl hex-5-enoate (PubChem CID 6420258) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is ethyl hex-5-enoate.

Molecular Properties

Compound Nameethyl hex-5-enoate
PubChem CID6420258
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameethyl hex-5-enoate
SMILESC=CCCCC(=O)OCC
InChIInChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3
InChIKeyRJLJOXJZWMGEFD-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
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

Icosapent Ethyl
CID 9831415
Allyl valerate
CID 80606
Hexenyl valerate, (3Z)-
CID 5367682
5-Octenyl propionate, (5Z)-
CID 11041412
Ethyl 2-methyl-4-pentenoate
CID 62024
Ethyl 4-pentenoate
CID 74786
Methyl 5-octenoate, (5Z)-
CID 6914062
Methyl 5-Hexenoate
CID 520082
5-Hexenyl Acetate
CID 537536
Ethyl 6-heptenoate
CID 560341
Ethyl 4-methyl-4-pentenoate
CID 3416433
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624

Frequently Asked Questions

What is the IUPAC name of ethyl hex-5-enoate?
The IUPAC name of ethyl hex-5-enoate (CID 6420258) is ethyl hex-5-enoate.
What is the SMILES notation for ethyl hex-5-enoate?
The canonical SMILES for ethyl hex-5-enoate is C=CCCCC(=O)OCC.
What is the InChIKey of ethyl hex-5-enoate?
The InChIKey is RJLJOXJZWMGEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3.
What are the key properties of ethyl hex-5-enoate?
ethyl hex-5-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hex-5-enoate is sourced from PubChem (CID 6420258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).