4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid

C22H36O3 — CID 54404280

IUPAC4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid
SMILESCCCCCC(C)(C)c1cc(CC)c(CCCC(=O)O)c(CC)c1O
InChIInChI=1S/C22H36O3/c1-6-9-10-14-22(4,5)19-15-16(7-2)18(12-11-13-20(23)24)17(8-3)21(19)25/h15,25H,6-14H2,1-5H3,(H,23,24)
InChIKeyVPOISGJFTGUSFZ-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.78
Rot. Bonds11

About 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid

4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid (PubChem CID 54404280) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid
PubChem CID54404280
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid
SMILESCCCCCC(C)(C)c1cc(CC)c(CCCC(=O)O)c(CC)c1O
InChIInChI=1S/C22H36O3/c1-6-9-10-14-22(4,5)19-15-16(7-2)18(12-11-13-20(23)24)17(8-3)21(19)25/h15,25H,6-14H2,1-5H3,(H,23,24)
InChIKeyVPOISGJFTGUSFZ-UHFFFAOYSA-N
XLogP5.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid
CID 54466436
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187
2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
CID 54329774
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
4,4-bis(4-hydroxy-2,5-dipentylphenyl)pentanoic acid
CID 154091937
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid?
The IUPAC name of 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid (CID 54404280) is 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid is CCCCCC(C)(C)c1cc(CC)c(CCCC(=O)O)c(CC)c1O.
What is the InChIKey of 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid?
The InChIKey is VPOISGJFTGUSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-6-9-10-14-22(4,5)19-15-16(7-2)18(12-11-13-20(23)24)17(8-3)21(19)25/h15,25H,6-14H2,1-5H3,(H,23,24).
What are the key properties of 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid?
4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid has a molecular weight of 348.53 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 54404280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).