[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate

C24H34O4 — CID 75603237

IUPAC[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)C(C)O
InChIInChI=1S/C24H34O4/c1-6-7-8-9-18-13-21(26)23(22(14-18)28-24(27)17(5)25)20-12-16(4)10-11-19(20)15(2)3/h12-14,17,19-20,25-26H,2,6-11H2,1,3-5H3
InChIKeyXTKOGKVLVBOBTF-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.43
Rot. Bonds8

About [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate

[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate (PubChem CID 75603237) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
PubChem CID75603237
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)C(C)O
InChIInChI=1S/C24H34O4/c1-6-7-8-9-18-13-21(26)23(22(14-18)28-24(27)17(5)25)20-12-16(4)10-11-19(20)15(2)3/h12-14,17,19-20,25-26H,2,6-11H2,1,3-5H3
InChIKeyXTKOGKVLVBOBTF-UHFFFAOYSA-N
XLogP5.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.43
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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Related Compounds

4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
CID 177092779
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
CID 155448166
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium
CID 58165229
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(hydroxycarbamoyl)carbamate
CID 155448170
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-ethenylbenzoate
CID 164786273
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonyloxymethyl phosphate
CID 177092582
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate?
The IUPAC name of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate (CID 75603237) is [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate.
What is the SMILES notation for [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate?
The canonical SMILES for [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)C(C)O.
What is the InChIKey of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate?
The InChIKey is XTKOGKVLVBOBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-6-7-8-9-18-13-21(26)23(22(14-18)28-24(27)17(5)25)20-12-16(4)10-11-19(20)15(2)3/h12-14,17,19-20,25-26H,2,6-11H2,1,3-5H3.
What are the key properties of [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate?
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate has a molecular weight of 386.53 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate is sourced from PubChem (CID 75603237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).