2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid

C32H38O6 — CID 150939552

IUPAC2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid
SMILESCC(O)CCCC(=O)CCCCCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C32H38O6/c1-24(33)12-11-19-28(34)18-10-4-9-17-27-20-29(37-22-25-13-5-2-6-14-25)21-30(31(27)32(35)36)38-23-26-15-7-3-8-16-26/h2-3,5-8,13-16,20-21,24,33H,4,9-12,17-19,22-23H2,1H3,(H,35,36)
InChIKeyLHTIZCAOVQCWAO-UHFFFAOYSA-N
MW518.65 g/mol
LogP6.77
Rot. Bonds17

About 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid

2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid (PubChem CID 150939552) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid
PubChem CID150939552
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid
SMILESCC(O)CCCC(=O)CCCCCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C32H38O6/c1-24(33)12-11-19-28(34)18-10-4-9-17-27-20-29(37-22-25-13-5-2-6-14-25)21-30(31(27)32(35)36)38-23-26-15-7-3-8-16-26/h2-3,5-8,13-16,20-21,24,33H,4,9-12,17-19,22-23H2,1H3,(H,35,36)
InChIKeyLHTIZCAOVQCWAO-UHFFFAOYSA-N
XLogP6.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.77
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

2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
(2S)-5-(4-fluoro-2-phenylmethoxyphenyl)pentan-2-ol
CID 173039005
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
2-[(E)-5-[3-[(3R)-3-hydroxybutyl]-1,4-dioxan-2-yl]pent-1-enyl]-4,6-bis(phenylmethoxy)benzoic acid
CID 86734265
benzyl 5-hydroxyhexanoate
CID 86132450
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
2,4-dihydroperoxy-6-phenylmethoxybenzoic acid
CID 166486054
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881

Frequently Asked Questions

What is the IUPAC name of 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid?
The IUPAC name of 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid (CID 150939552) is 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid.
What is the SMILES notation for 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid?
The canonical SMILES for 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid is CC(O)CCCC(=O)CCCCCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid?
The InChIKey is LHTIZCAOVQCWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c1-24(33)12-11-19-28(34)18-10-4-9-17-27-20-29(37-22-25-13-5-2-6-14-25)21-30(31(27)32(35)36)38-23-26-15-7-3-8-16-26/h2-3,5-8,13-16,20-21,24,33H,4,9-12,17-19,22-23H2,1H3,(H,35,36).
What are the key properties of 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid?
2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid has a molecular weight of 518.65 g/mol, XLogP of 6.77, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid is sourced from PubChem (CID 150939552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).