heptyl 4-ethenyl-5-ethyl-6-oxooctanoate

C19H34O3 — CID 123766535

IUPACheptyl 4-ethenyl-5-ethyl-6-oxooctanoate
SMILESC=CC(CCC(=O)OCCCCCCC)C(CC)C(=O)CC
InChIInChI=1S/C19H34O3/c1-5-9-10-11-12-15-22-19(21)14-13-16(6-2)17(7-3)18(20)8-4/h6,16-17H,2,5,7-15H2,1,3-4H3
InChIKeyADZLSKLZYDHDDI-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.09
Rot. Bonds14

About heptyl 4-ethenyl-5-ethyl-6-oxooctanoate

heptyl 4-ethenyl-5-ethyl-6-oxooctanoate (PubChem CID 123766535) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is heptyl 4-ethenyl-5-ethyl-6-oxooctanoate.

Molecular Properties

Compound Nameheptyl 4-ethenyl-5-ethyl-6-oxooctanoate
PubChem CID123766535
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nameheptyl 4-ethenyl-5-ethyl-6-oxooctanoate
SMILESC=CC(CCC(=O)OCCCCCCC)C(CC)C(=O)CC
InChIInChI=1S/C19H34O3/c1-5-9-10-11-12-15-22-19(21)14-13-16(6-2)17(7-3)18(20)8-4/h6,16-17H,2,5,7-15H2,1,3-4H3
InChIKeyADZLSKLZYDHDDI-UHFFFAOYSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 21263168
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CID 57353225
Chaulmoogric acid ethyl ester
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Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Octyldodecyl Erucate
CID 57478457
Ethyl 13-cyclopent-2-en-1-yltridecanoate
CID 2700
ethyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 40467981

Frequently Asked Questions

What is the IUPAC name of heptyl 4-ethenyl-5-ethyl-6-oxooctanoate?
The IUPAC name of heptyl 4-ethenyl-5-ethyl-6-oxooctanoate (CID 123766535) is heptyl 4-ethenyl-5-ethyl-6-oxooctanoate.
What is the SMILES notation for heptyl 4-ethenyl-5-ethyl-6-oxooctanoate?
The canonical SMILES for heptyl 4-ethenyl-5-ethyl-6-oxooctanoate is C=CC(CCC(=O)OCCCCCCC)C(CC)C(=O)CC.
What is the InChIKey of heptyl 4-ethenyl-5-ethyl-6-oxooctanoate?
The InChIKey is ADZLSKLZYDHDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-5-9-10-11-12-15-22-19(21)14-13-16(6-2)17(7-3)18(20)8-4/h6,16-17H,2,5,7-15H2,1,3-4H3.
What are the key properties of heptyl 4-ethenyl-5-ethyl-6-oxooctanoate?
heptyl 4-ethenyl-5-ethyl-6-oxooctanoate has a molecular weight of 310.48 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-ethenyl-5-ethyl-6-oxooctanoate is sourced from PubChem (CID 123766535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).