4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid

C25H34O5 — CID 165154282

IUPAC4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)CCC(=O)O
InChIInChI=1S/C25H34O5/c1-5-6-7-8-18-14-21(26)25(20-13-17(4)9-10-19(20)16(2)3)22(15-18)30-24(29)12-11-23(27)28/h13-15,19-20,26H,2,5-12H2,1,3-4H3,(H,27,28)
InChIKeyUHSMTMBPTXLAQO-UHFFFAOYSA-N
MW414.54 g/mol
LogP5.91
Rot. Bonds10

About 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid

4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid (PubChem CID 165154282) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
PubChem CID165154282
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)CCC(=O)O
InChIInChI=1S/C25H34O5/c1-5-6-7-8-18-14-21(26)25(20-13-17(4)9-10-19(20)16(2)3)22(15-18)30-24(29)12-11-23(27)28/h13-15,19-20,26H,2,5-12H2,1,3-4H3,(H,27,28)
InChIKeyUHSMTMBPTXLAQO-UHFFFAOYSA-N
XLogP5.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid (CID 165154282) is 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?
The InChIKey is UHSMTMBPTXLAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-5-6-7-8-18-14-21(26)25(20-13-17(4)9-10-19(20)16(2)3)22(15-18)30-24(29)12-11-23(27)28/h13-15,19-20,26H,2,5-12H2,1,3-4H3,(H,27,28).
What are the key properties of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid has a molecular weight of 414.54 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 165154282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).