3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid

C31H38O4 — CID 67573135

IUPAC3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid
SMILESC=Cc1c(C(=O)O)cccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCCCCCCO)c1
InChIInChI=1S/C31H38O4/c1-2-25-26(8-7-9-27(25)30(33)34)24-10-11-28(29(17-24)35-13-6-4-3-5-12-32)31-18-21-14-22(19-31)16-23(15-21)20-31/h2,7-11,17,21-23,32H,1,3-6,12-16,18-20H2,(H,33,34)
InChIKeyZEXUEWHGRRHWPM-UHFFFAOYSA-N
MW474.64 g/mol
LogP7.09
Rot. Bonds11

About 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid

3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid (PubChem CID 67573135) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid.

Molecular Properties

Compound Name3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid
PubChem CID67573135
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid
SMILESC=Cc1c(C(=O)O)cccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCCCCCCO)c1
InChIInChI=1S/C31H38O4/c1-2-25-26(8-7-9-27(25)30(33)34)24-10-11-28(29(17-24)35-13-6-4-3-5-12-32)31-18-21-14-22(19-31)16-23(15-21)20-31/h2,7-11,17,21-23,32H,1,3-6,12-16,18-20H2,(H,33,34)
InChIKeyZEXUEWHGRRHWPM-UHFFFAOYSA-N
XLogP7.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.09
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid?
The IUPAC name of 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid (CID 67573135) is 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid.
What is the SMILES notation for 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid?
The canonical SMILES for 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid is C=Cc1c(C(=O)O)cccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCCCCCCO)c1.
What is the InChIKey of 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid?
The InChIKey is ZEXUEWHGRRHWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-2-25-26(8-7-9-27(25)30(33)34)24-10-11-28(29(17-24)35-13-6-4-3-5-12-32)31-18-21-14-22(19-31)16-23(15-21)20-31/h2,7-11,17,21-23,32H,1,3-6,12-16,18-20H2,(H,33,34).
What are the key properties of 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid?
3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid has a molecular weight of 474.64 g/mol, XLogP of 7.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)-3-(6-hydroxyhexoxy)phenyl]-2-ethenylbenzoic acid is sourced from PubChem (CID 67573135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).