2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate

C28H50O3 — CID 129051656

IUPAC2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate
SMILESCCCCCCC1C=C[C@H](CCCCCCCC(=O)OCC(CC)CCC)C(C=O)C1
InChIInChI=1S/C28H50O3/c1-4-7-8-12-16-25-19-20-26(27(21-25)22-29)17-13-10-9-11-14-18-28(30)31-23-24(6-3)15-5-2/h19-20,22,24-27H,4-18,21,23H2,1-3H3/t24?,25?,26-,27?/m0/s1
InChIKeyVNYRATUHUBVEMY-ADCDNAHGSA-N
MW434.71 g/mol
LogP8.06
Rot. Bonds19

About 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate

2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate (PubChem CID 129051656) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate.

Molecular Properties

Compound Name2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate
PubChem CID129051656
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate
SMILESCCCCCCC1C=C[C@H](CCCCCCCC(=O)OCC(CC)CCC)C(C=O)C1
InChIInChI=1S/C28H50O3/c1-4-7-8-12-16-25-19-20-26(27(21-25)22-29)17-13-10-9-11-14-18-28(30)31-23-24(6-3)15-5-2/h19-20,22,24-27H,4-18,21,23H2,1-3H3/t24?,25?,26-,27?/m0/s1
InChIKeyVNYRATUHUBVEMY-ADCDNAHGSA-N
XLogP8.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
CID 159360050
2-ethylhexyl 10-oxodecanoate
CID 71343959
bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
CID 166779844
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate?
The IUPAC name of 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate (CID 129051656) is 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate.
What is the SMILES notation for 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate?
The canonical SMILES for 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate is CCCCCCC1C=C[C@H](CCCCCCCC(=O)OCC(CC)CCC)C(C=O)C1.
What is the InChIKey of 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate?
The InChIKey is VNYRATUHUBVEMY-ADCDNAHGSA-N. The full InChI is InChI=1S/C28H50O3/c1-4-7-8-12-16-25-19-20-26(27(21-25)22-29)17-13-10-9-11-14-18-28(30)31-23-24(6-3)15-5-2/h19-20,22,24-27H,4-18,21,23H2,1-3H3/t24?,25?,26-,27?/m0/s1.
What are the key properties of 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate?
2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate has a molecular weight of 434.71 g/mol, XLogP of 8.06, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate is sourced from PubChem (CID 129051656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).