3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid

C18H26F2O4 — CID 164746524

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
SMILESCC(C)C(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O
InChIInChI=1S/C18H26F2O4/c1-10(2)16(3,18(19,20)14(21)22)24-15(23)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,21,22)
InChIKeyBJJLYASSAPRPLN-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.88
Rot. Bonds5

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid

3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid (PubChem CID 164746524) has the molecular formula C18H26F2O4 and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
PubChem CID164746524
Molecular FormulaC18H26F2O4
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
SMILESCC(C)C(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O
InChIInChI=1S/C18H26F2O4/c1-10(2)16(3,18(19,20)14(21)22)24-15(23)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,21,22)
InChIKeyBJJLYASSAPRPLN-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid (CID 164746524) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid is CC(C)C(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)O.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid?
The InChIKey is BJJLYASSAPRPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O4/c1-10(2)16(3,18(19,20)14(21)22)24-15(23)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid has a molecular weight of 344.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid is sourced from PubChem (CID 164746524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).