2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid

C31H34O5 — CID 67627461

IUPAC2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid
SMILESCC(=O)OCCCCOc1c(C#Cc2ccccc2C(=O)O)cccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H34O5/c1-21(32)35-13-4-5-14-36-29-26(12-11-25-7-2-3-9-27(25)30(33)34)8-6-10-28(29)31-18-22-15-23(19-31)17-24(16-22)20-31/h2-3,6-10,22-24H,4-5,13-20H2,1H3,(H,33,34)
InChIKeyUBCBMMRRFZOWSV-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.97
Rot. Bonds8

About 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid

2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid (PubChem CID 67627461) has the molecular formula C31H34O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid
PubChem CID67627461
Molecular FormulaC31H34O5
Molecular Weight486.61 g/mol
Exact Mass486.24
IUPAC Name2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid
SMILESCC(=O)OCCCCOc1c(C#Cc2ccccc2C(=O)O)cccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H34O5/c1-21(32)35-13-4-5-14-36-29-26(12-11-25-7-2-3-9-27(25)30(33)34)8-6-10-28(29)31-18-22-15-23(19-31)17-24(16-22)20-31/h2-3,6-10,22-24H,4-5,13-20H2,1H3,(H,33,34)
InChIKeyUBCBMMRRFZOWSV-UHFFFAOYSA-N
XLogP5.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
CID 67626559
2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid
CID 67627594
3-(1-adamantyl)phthalic acid
CID 141137519
2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid
CID 67626989
3-(1-adamantyl)-2-benzylbenzamide
CID 142743672
4-[2-(1-adamantyl)phenoxy]butanoic acid
CID 21425155
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid
CID 67663521
4-(1-adamantyloxy)butyl acetate
CID 134839652
2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
CID 174594523
2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
CID 67590611
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 67591072

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid (CID 67627461) is 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid is CC(=O)OCCCCOc1c(C#Cc2ccccc2C(=O)O)cccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid?
The InChIKey is UBCBMMRRFZOWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O5/c1-21(32)35-13-4-5-14-36-29-26(12-11-25-7-2-3-9-27(25)30(33)34)8-6-10-28(29)31-18-22-15-23(19-31)17-24(16-22)20-31/h2-3,6-10,22-24H,4-5,13-20H2,1H3,(H,33,34).
What are the key properties of 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid?
2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid has a molecular weight of 486.61 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 67627461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).