(1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid

C29H52O4 — CID 3085772

IUPAC(1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC[C@@H]1C=C[C@@H](CCCCCCCC(=O)OC[C@@H](CC)CCCC)C[C@@H]1C(=O)O
InChIInChI=1S/C29H52O4/c1-4-7-9-14-18-26-21-20-25(22-27(26)29(31)32)17-13-11-10-12-15-19-28(30)33-23-24(6-3)16-8-5-2/h20-21,24-27H,4-19,22-23H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m0/s1
InChIKeyYEOXVAODLOHRBS-YAOOYPAMSA-N
MW464.73 g/mol
LogP8.34
Rot. Bonds20

About (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid

(1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid (PubChem CID 3085772) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid
PubChem CID3085772
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name(1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC[C@@H]1C=C[C@@H](CCCCCCCC(=O)OC[C@@H](CC)CCCC)C[C@@H]1C(=O)O
InChIInChI=1S/C29H52O4/c1-4-7-9-14-18-26-21-20-25(22-27(26)29(31)32)17-13-11-10-12-15-19-28(30)33-23-24(6-3)16-8-5-2/h20-21,24-27H,4-19,22-23H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m0/s1
InChIKeyYEOXVAODLOHRBS-YAOOYPAMSA-N
XLogP8.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid (CID 3085772) is (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid is CCCCCC[C@@H]1C=C[C@@H](CCCCCCCC(=O)OC[C@@H](CC)CCCC)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is YEOXVAODLOHRBS-YAOOYPAMSA-N. The full InChI is InChI=1S/C29H52O4/c1-4-7-9-14-18-26-21-20-25(22-27(26)29(31)32)17-13-11-10-12-15-19-28(30)33-23-24(6-3)16-8-5-2/h20-21,24-27H,4-19,22-23H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m0/s1.
What are the key properties of (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid?
(1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 464.73 g/mol, XLogP of 8.34, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3085772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).