4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol

C28H38O2 — CID 58598379

IUPAC4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CCC
InChIInChI=1S/C28H38O2/c1-7-16-27(30,17-8-2)18-15-23-11-12-24(19-21(23)5)28(9-3,10-4)25-13-14-26(29)22(6)20-25/h11-14,19-20,29-30H,7-10,16-17H2,1-6H3
InChIKeyUVYIEYXAKLTIBO-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.80
Rot. Bonds8

About 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol

4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol (PubChem CID 58598379) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
PubChem CID58598379
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CCC
InChIInChI=1S/C28H38O2/c1-7-16-27(30,17-8-2)18-15-23-11-12-24(19-21(23)5)28(9-3,10-4)25-13-14-26(29)22(6)20-25/h11-14,19-20,29-30H,7-10,16-17H2,1-6H3
InChIKeyUVYIEYXAKLTIBO-UHFFFAOYSA-N
XLogP6.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The IUPAC name of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol (CID 58598379) is 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The canonical SMILES for 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol is CCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CCC.
What is the InChIKey of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The InChIKey is UVYIEYXAKLTIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-7-16-27(30,17-8-2)18-15-23-11-12-24(19-21(23)5)28(9-3,10-4)25-13-14-26(29)22(6)20-25/h11-14,19-20,29-30H,7-10,16-17H2,1-6H3.
What are the key properties of 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol?
4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol has a molecular weight of 406.61 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol is sourced from PubChem (CID 58598379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).