2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol

C20H26O3 — CID 139993636

IUPAC2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
SMILESCCCCCC[C@H](C)Oc1ccc(O)c(-c2ccccc2O)c1
InChIInChI=1S/C20H26O3/c1-3-4-5-6-9-15(2)23-16-12-13-20(22)18(14-16)17-10-7-8-11-19(17)21/h7-8,10-15,21-22H,3-6,9H2,1-2H3/t15-/m0/s1
InChIKeyBOPAJORIVYWTTO-HNNXBMFYSA-N
MW314.43 g/mol
LogP5.50
Rot. Bonds8

About 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol

2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol (PubChem CID 139993636) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
PubChem CID139993636
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
SMILESCCCCCC[C@H](C)Oc1ccc(O)c(-c2ccccc2O)c1
InChIInChI=1S/C20H26O3/c1-3-4-5-6-9-15(2)23-16-12-13-20(22)18(14-16)17-10-7-8-11-19(17)21/h7-8,10-15,21-22H,3-6,9H2,1-2H3/t15-/m0/s1
InChIKeyBOPAJORIVYWTTO-HNNXBMFYSA-N
XLogP5.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 88705531
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4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
2-nitro-4-octan-2-yloxyphenol
CID 22922931
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
4-octan-2-yloxy-2-(5-phenylbenzotriazol-2-yl)phenol
CID 19389425
3-heptan-2-yloxyaniline
CID 91558266
1-(3-octan-2-yloxyphenyl)ethanamine
CID 79168344
9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene
CID 102347035

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol?
The IUPAC name of 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol (CID 139993636) is 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol.
What is the SMILES notation for 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol?
The canonical SMILES for 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol is CCCCCC[C@H](C)Oc1ccc(O)c(-c2ccccc2O)c1.
What is the InChIKey of 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol?
The InChIKey is BOPAJORIVYWTTO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26O3/c1-3-4-5-6-9-15(2)23-16-12-13-20(22)18(14-16)17-10-7-8-11-19(17)21/h7-8,10-15,21-22H,3-6,9H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol?
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol has a molecular weight of 314.43 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol is sourced from PubChem (CID 139993636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).