2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate

C24H30O5 — CID 132595327

IUPAC2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate
SMILESCCCCCC1C(CCOC(=O)c2ccc(O)cc2)COC1c1ccc(O)cc1
InChIInChI=1S/C24H30O5/c1-2-3-4-5-22-19(16-29-23(22)17-6-10-20(25)11-7-17)14-15-28-24(27)18-8-12-21(26)13-9-18/h6-13,19,22-23,25-26H,2-5,14-16H2,1H3
InChIKeyZVDOCEYUDMZZCP-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.23
Rot. Bonds9

About 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate

2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate (PubChem CID 132595327) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate
PubChem CID132595327
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate
SMILESCCCCCC1C(CCOC(=O)c2ccc(O)cc2)COC1c1ccc(O)cc1
InChIInChI=1S/C24H30O5/c1-2-3-4-5-22-19(16-29-23(22)17-6-10-20(25)11-7-17)14-15-28-24(27)18-8-12-21(26)13-9-18/h6-13,19,22-23,25-26H,2-5,14-16H2,1H3
InChIKeyZVDOCEYUDMZZCP-UHFFFAOYSA-N
XLogP5.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butane;docosyl 4-hydroxybenzoate
CID 175271638
propyl 4-hydroxybenzoate
CID 66683808
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
pentyl benzoate;2-propyloxirane
CID 174770371
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate?
The IUPAC name of 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate (CID 132595327) is 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate.
What is the SMILES notation for 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate?
The canonical SMILES for 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate is CCCCCC1C(CCOC(=O)c2ccc(O)cc2)COC1c1ccc(O)cc1.
What is the InChIKey of 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate?
The InChIKey is ZVDOCEYUDMZZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-2-3-4-5-22-19(16-29-23(22)17-6-10-20(25)11-7-17)14-15-28-24(27)18-8-12-21(26)13-9-18/h6-13,19,22-23,25-26H,2-5,14-16H2,1H3.
What are the key properties of 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate?
2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate has a molecular weight of 398.50 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hydroxyphenyl)-4-pentyloxolan-3-yl]ethyl 4-hydroxybenzoate is sourced from PubChem (CID 132595327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).