2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate

C28H38O6 — CID 22133493

IUPAC2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
SMILESCCCCCc1cc(CC(=O)OCCOC(=O)Cc2ccc(O)c(CCCCC)c2)ccc1O
InChIInChI=1S/C28H38O6/c1-3-5-7-9-23-17-21(11-13-25(23)29)19-27(31)33-15-16-34-28(32)20-22-12-14-26(30)24(18-22)10-8-6-4-2/h11-14,17-18,29-30H,3-10,15-16,19-20H2,1-2H3
InChIKeySOTJHTMASMQFJD-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.43
Rot. Bonds15

About 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate

2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate (PubChem CID 22133493) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate.

Molecular Properties

Compound Name2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
PubChem CID22133493
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
SMILESCCCCCc1cc(CC(=O)OCCOC(=O)Cc2ccc(O)c(CCCCC)c2)ccc1O
InChIInChI=1S/C28H38O6/c1-3-5-7-9-23-17-21(11-13-25(23)29)19-27(31)33-15-16-34-28(32)20-22-12-14-26(30)24(18-22)10-8-6-4-2/h11-14,17-18,29-30H,3-10,15-16,19-20H2,1-2H3
InChIKeySOTJHTMASMQFJD-UHFFFAOYSA-N
XLogP5.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenyl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769959
4-nonyl-2-pentylphenol
CID 86162849
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
4-butoxy-2-octadecylphenol
CID 21499280
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
2-ethyl-4-heptylphenol
CID 58289223
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
propyl 2-(4-butylphenyl)acetate
CID 112724824
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate?
The IUPAC name of 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate (CID 22133493) is 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate.
What is the SMILES notation for 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate?
The canonical SMILES for 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate is CCCCCc1cc(CC(=O)OCCOC(=O)Cc2ccc(O)c(CCCCC)c2)ccc1O.
What is the InChIKey of 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate?
The InChIKey is SOTJHTMASMQFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-3-5-7-9-23-17-21(11-13-25(23)29)19-27(31)33-15-16-34-28(32)20-22-12-14-26(30)24(18-22)10-8-6-4-2/h11-14,17-18,29-30H,3-10,15-16,19-20H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate?
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate has a molecular weight of 470.61 g/mol, XLogP of 5.43, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate is sourced from PubChem (CID 22133493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).