5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid

C24H32O5 — CID 168826246

IUPAC5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid
SMILESCCCCCCOc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIInChI=1S/C24H32O5/c1-2-3-4-5-8-28-21-7-6-19(12-20(21)22(25)26)29-23(27)24-13-16-9-17(14-24)11-18(10-16)15-24/h6-7,12,16-18H,2-5,8-11,13-15H2,1H3,(H,25,26)
InChIKeyAWPMQIFLMPWYHM-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.47
Rot. Bonds9

About 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid

5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid (PubChem CID 168826246) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid.

Molecular Properties

Compound Name5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid
PubChem CID168826246
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid
SMILESCCCCCCOc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIInChI=1S/C24H32O5/c1-2-3-4-5-8-28-21-7-6-19(12-20(21)22(25)26)29-23(27)24-13-16-9-17(14-24)11-18(10-16)15-24/h6-7,12,16-18H,2-5,8-11,13-15H2,1H3,(H,25,26)
InChIKeyAWPMQIFLMPWYHM-UHFFFAOYSA-N
XLogP5.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid?
The IUPAC name of 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid (CID 168826246) is 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid.
What is the SMILES notation for 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid?
The canonical SMILES for 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid is CCCCCCOc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1C(=O)O.
What is the InChIKey of 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid?
The InChIKey is AWPMQIFLMPWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-2-3-4-5-8-28-21-7-6-19(12-20(21)22(25)26)29-23(27)24-13-16-9-17(14-24)11-18(10-16)15-24/h6-7,12,16-18H,2-5,8-11,13-15H2,1H3,(H,25,26).
What are the key properties of 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid?
5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid has a molecular weight of 400.52 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(adamantane-1-carbonyloxy)-2-hexoxybenzoic acid is sourced from PubChem (CID 168826246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).