4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C35H54O3 — CID 69051977

IUPAC4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(CC(C1CCCCC1)(C1CCCCC1)C12C=CC(C1)C(C(=O)O)C2)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C35H54O3/c1-31(2,33-16-24-15-25(17-33)19-34(38,18-24)23-33)22-35(27-9-5-3-6-10-27,28-11-7-4-8-12-28)32-14-13-26(20-32)29(21-32)30(36)37/h13-14,24-29,38H,3-12,15-23H2,1-2H3,(H,36,37)
InChIKeyHNAFJLIICQPAQC-UHFFFAOYSA-N
MW522.81 g/mol
LogP8.55
Rot. Bonds7

About 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 69051977) has the molecular formula C35H54O3 and a molecular weight of 522.81 g/mol. Its IUPAC name is 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID69051977
Molecular FormulaC35H54O3
Molecular Weight522.81 g/mol
Exact Mass522.41
IUPAC Name4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(CC(C1CCCCC1)(C1CCCCC1)C12C=CC(C1)C(C(=O)O)C2)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C35H54O3/c1-31(2,33-16-24-15-25(17-33)19-34(38,18-24)23-33)22-35(27-9-5-3-6-10-27,28-11-7-4-8-12-28)32-14-13-26(20-32)29(21-32)30(36)37/h13-14,24-29,38H,3-12,15-23H2,1-2H3,(H,36,37)
InChIKeyHNAFJLIICQPAQC-UHFFFAOYSA-N
XLogP8.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 69051977) is 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(CC(C1CCCCC1)(C1CCCCC1)C12C=CC(C1)C(C(=O)O)C2)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HNAFJLIICQPAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O3/c1-31(2,33-16-24-15-25(17-33)19-34(38,18-24)23-33)22-35(27-9-5-3-6-10-27,28-11-7-4-8-12-28)32-14-13-26(20-32)29(21-32)30(36)37/h13-14,24-29,38H,3-12,15-23H2,1-2H3,(H,36,37).
What are the key properties of 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 522.81 g/mol, XLogP of 8.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 69051977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).