4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid

C34H50O4 — CID 67853036

IUPAC4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid
SMILESCCCCCCCC[C@H]1CO[C@H](c2ccc(-c3ccc(C(=O)O)cc3)c([C@H](C)CCCCCC)c2)O[C@@H]1C
InChIInChI=1S/C34H50O4/c1-5-7-9-11-12-14-16-30-24-37-34(38-26(30)4)29-21-22-31(27-17-19-28(20-18-27)33(35)36)32(23-29)25(3)15-13-10-8-6-2/h17-23,25-26,30,34H,5-16,24H2,1-4H3,(H,35,36)/t25-,26-,30+,34+/m1/s1
InChIKeyNXHKHKCHLLGNJH-LJPLZYNQSA-N
MW522.77 g/mol
LogP9.93
Rot. Bonds16

About 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid

4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid (PubChem CID 67853036) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid
PubChem CID67853036
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid
SMILESCCCCCCCC[C@H]1CO[C@H](c2ccc(-c3ccc(C(=O)O)cc3)c([C@H](C)CCCCCC)c2)O[C@@H]1C
InChIInChI=1S/C34H50O4/c1-5-7-9-11-12-14-16-30-24-37-34(38-26(30)4)29-21-22-31(27-17-19-28(20-18-27)33(35)36)32(23-29)25(3)15-13-10-8-6-2/h17-23,25-26,30,34H,5-16,24H2,1-4H3,(H,35,36)/t25-,26-,30+,34+/m1/s1
InChIKeyNXHKHKCHLLGNJH-LJPLZYNQSA-N
XLogP9.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid (CID 67853036) is 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid is CCCCCCCC[C@H]1CO[C@H](c2ccc(-c3ccc(C(=O)O)cc3)c([C@H](C)CCCCCC)c2)O[C@@H]1C.
What is the InChIKey of 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid?
The InChIKey is NXHKHKCHLLGNJH-LJPLZYNQSA-N. The full InChI is InChI=1S/C34H50O4/c1-5-7-9-11-12-14-16-30-24-37-34(38-26(30)4)29-21-22-31(27-17-19-28(20-18-27)33(35)36)32(23-29)25(3)15-13-10-8-6-2/h17-23,25-26,30,34H,5-16,24H2,1-4H3,(H,35,36)/t25-,26-,30+,34+/m1/s1.
What are the key properties of 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid?
4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid has a molecular weight of 522.77 g/mol, XLogP of 9.93, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,4R,5S)-4-methyl-5-octyl-1,3-dioxan-2-yl]-2-[(2R)-octan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 67853036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).