4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate

C34H60O4 — CID 101213174

IUPAC4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCc1ccc(O)c(O)c1
InChIInChI=1S/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(37)38-30(2)25-26-31-27-28-32(35)33(36)29-31/h27-30,35-36H,3-26H2,1-2H3
InChIKeyFGRYEKOROHTFAQ-UHFFFAOYSA-N
MW532.85 g/mol
LogP10.56
Rot. Bonds26

About 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate

4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate (PubChem CID 101213174) has the molecular formula C34H60O4 and a molecular weight of 532.85 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
PubChem CID101213174
Molecular FormulaC34H60O4
Molecular Weight532.85 g/mol
Exact Mass532.45
IUPAC Name4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCc1ccc(O)c(O)c1
InChIInChI=1S/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(37)38-30(2)25-26-31-27-28-32(35)33(36)29-31/h27-30,35-36H,3-26H2,1-2H3
InChIKeyFGRYEKOROHTFAQ-UHFFFAOYSA-N
XLogP10.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
henicosan-2-yl hexadecanoate
CID 87097147
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
CID 165051980
CID 165051980
1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid
CID 129117507

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate?
The IUPAC name of 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate (CID 101213174) is 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate?
The InChIKey is FGRYEKOROHTFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(37)38-30(2)25-26-31-27-28-32(35)33(36)29-31/h27-30,35-36H,3-26H2,1-2H3.
What are the key properties of 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate?
4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate has a molecular weight of 532.85 g/mol, XLogP of 10.56, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate is sourced from PubChem (CID 101213174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).