4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid

C27H38O4 — CID 57212078

IUPAC4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
SMILESCCCCCCCCO[C@@H](C)CC[C@@H](C)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H38O4/c1-4-5-6-7-8-9-20-30-21(2)10-11-22(3)31-26-18-16-24(17-19-26)23-12-14-25(15-13-23)27(28)29/h12-19,21-22H,4-11,20H2,1-3H3,(H,28,29)/t21-,22+/m0/s1
InChIKeyNDQJHNLZBBRPEJ-FCHUYYIVSA-N
MW426.60 g/mol
LogP7.36
Rot. Bonds15

About 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid

4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid (PubChem CID 57212078) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
PubChem CID57212078
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
SMILESCCCCCCCCO[C@@H](C)CC[C@@H](C)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H38O4/c1-4-5-6-7-8-9-20-30-21(2)10-11-22(3)31-26-18-16-24(17-19-26)23-12-14-25(15-13-23)27(28)29/h12-19,21-22H,4-11,20H2,1-3H3,(H,28,29)/t21-,22+/m0/s1
InChIKeyNDQJHNLZBBRPEJ-FCHUYYIVSA-N
XLogP7.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.36
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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Related Compounds

4-hexan-2-yloxybenzoic acid
CID 19593666
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
CID 14793841
4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
ethane;4-octoxybenzoic acid
CID 144740890
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
4-(1-carboxydecoxy)benzoic acid
CID 23304106
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid (CID 57212078) is 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid is CCCCCCCCO[C@@H](C)CC[C@@H](C)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid?
The InChIKey is NDQJHNLZBBRPEJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H38O4/c1-4-5-6-7-8-9-20-30-21(2)10-11-22(3)31-26-18-16-24(17-19-26)23-12-14-25(15-13-23)27(28)29/h12-19,21-22H,4-11,20H2,1-3H3,(H,28,29)/t21-,22+/m0/s1.
What are the key properties of 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid?
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid has a molecular weight of 426.60 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid is sourced from PubChem (CID 57212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).