3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid

C24H38O6 — CID 20679954

IUPAC3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid
SMILESCCCCOC(=O)C(C)(CC)CC(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C24H38O6/c1-5-7-8-29-21(28)22(4,6-2)10-16(3)19(25)30-24-13-17-9-18(14-24)12-23(11-17,15-24)20(26)27/h16-18H,5-15H2,1-4H3,(H,26,27)
InChIKeyMTFIAMMQGZTZTA-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.74
Rot. Bonds10

About 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid

3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid (PubChem CID 20679954) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid
PubChem CID20679954
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid
SMILESCCCCOC(=O)C(C)(CC)CC(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C24H38O6/c1-5-7-8-29-21(28)22(4,6-2)10-16(3)19(25)30-24-13-17-9-18(14-24)12-23(11-17,15-24)20(26)27/h16-18H,5-15H2,1-4H3,(H,26,27)
InChIKeyMTFIAMMQGZTZTA-UHFFFAOYSA-N
XLogP4.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid?
The IUPAC name of 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid (CID 20679954) is 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid is CCCCOC(=O)C(C)(CC)CC(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid?
The InChIKey is MTFIAMMQGZTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-7-8-29-21(28)22(4,6-2)10-16(3)19(25)30-24-13-17-9-18(14-24)12-23(11-17,15-24)20(26)27/h16-18H,5-15H2,1-4H3,(H,26,27).
What are the key properties of 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid?
3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid has a molecular weight of 422.56 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxycarbonyl-2,4-dimethylhexanoyl)oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 20679954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).