4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid

C37H46O6 — CID 67843583

IUPAC4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
SMILESCCCCCCO[C@@H](C)C(=O)Oc1ccc(C(=O)O)c(-c2ccc(-c3ccc(C(=O)[C@H](C)CCCCCC)cc3)cc2)c1
InChIInChI=1S/C37H46O6/c1-5-7-9-11-13-26(3)35(38)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-25-32(22-23-33(34)36(39)40)43-37(41)27(4)42-24-12-10-8-6-2/h14-23,25-27H,5-13,24H2,1-4H3,(H,39,40)/t26-,27+/m1/s1
InChIKeyZGDLVSFPBLRZQU-SXOMAYOGSA-N
MW586.77 g/mol
LogP9.40
Rot. Bonds18

About 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid

4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid (PubChem CID 67843583) has the molecular formula C37H46O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
PubChem CID67843583
Molecular FormulaC37H46O6
Molecular Weight586.77 g/mol
Exact Mass586.33
IUPAC Name4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
SMILESCCCCCCO[C@@H](C)C(=O)Oc1ccc(C(=O)O)c(-c2ccc(-c3ccc(C(=O)[C@H](C)CCCCCC)cc3)cc2)c1
InChIInChI=1S/C37H46O6/c1-5-7-9-11-13-26(3)35(38)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-25-32(22-23-33(34)36(39)40)43-37(41)27(4)42-24-12-10-8-6-2/h14-23,25-27H,5-13,24H2,1-4H3,(H,39,40)/t26-,27+/m1/s1
InChIKeyZGDLVSFPBLRZQU-SXOMAYOGSA-N
XLogP9.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
CID 18660635
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
CID 67913780
2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
CID 67913779
[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
CID 102334609
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
CID 139672863

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid (CID 67843583) is 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid is CCCCCCO[C@@H](C)C(=O)Oc1ccc(C(=O)O)c(-c2ccc(-c3ccc(C(=O)[C@H](C)CCCCCC)cc3)cc2)c1.
What is the InChIKey of 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid?
The InChIKey is ZGDLVSFPBLRZQU-SXOMAYOGSA-N. The full InChI is InChI=1S/C37H46O6/c1-5-7-9-11-13-26(3)35(38)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-25-32(22-23-33(34)36(39)40)43-37(41)27(4)42-24-12-10-8-6-2/h14-23,25-27H,5-13,24H2,1-4H3,(H,39,40)/t26-,27+/m1/s1.
What are the key properties of 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid?
4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid has a molecular weight of 586.77 g/mol, XLogP of 9.40, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 67843583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).