(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid

C29H38O5 — CID 70372481

IUPAC(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
SMILESCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C29H38O5/c1-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29(32)34-27-19-17-26(18-20-27)33-21(2)28(30)31/h13-23H,3-12H2,1-2H3,(H,30,31)/t21-,22?,23?/m1/s1
InChIKeyXMMDCXPLYPFHRU-DDRJZQQSSA-N
MW466.62 g/mol
LogP7.39
Rot. Bonds12

About (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid

(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid (PubChem CID 70372481) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
PubChem CID70372481
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
SMILESCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C29H38O5/c1-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29(32)34-27-19-17-26(18-20-27)33-21(2)28(30)31/h13-23H,3-12H2,1-2H3,(H,30,31)/t21-,22?,23?/m1/s1
InChIKeyXMMDCXPLYPFHRU-DDRJZQQSSA-N
XLogP7.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid (CID 70372481) is (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid is CCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)O)cc3)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid?
The InChIKey is XMMDCXPLYPFHRU-DDRJZQQSSA-N. The full InChI is InChI=1S/C29H38O5/c1-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29(32)34-27-19-17-26(18-20-27)33-21(2)28(30)31/h13-23H,3-12H2,1-2H3,(H,30,31)/t21-,22?,23?/m1/s1.
What are the key properties of (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid?
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid has a molecular weight of 466.62 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 70372481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).