4-(1-adamantyl)-2-methylbutanoic acid

C15H24O2 — CID 75972515

IUPAC4-(1-adamantyl)-2-methylbutanoic acid
SMILESCC(CCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H24O2/c1-10(14(16)17)2-3-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,2-9H2,1H3,(H,16,17)
InChIKeyVEBAECXBNHWWDW-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.70
Rot. Bonds4

About 4-(1-adamantyl)-2-methylbutanoic acid

4-(1-adamantyl)-2-methylbutanoic acid (PubChem CID 75972515) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2-methylbutanoic acid
PubChem CID75972515
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4-(1-adamantyl)-2-methylbutanoic acid
SMILESCC(CCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H24O2/c1-10(14(16)17)2-3-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,2-9H2,1H3,(H,16,17)
InChIKeyVEBAECXBNHWWDW-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-methylbutanoic acid?
The IUPAC name of 4-(1-adamantyl)-2-methylbutanoic acid (CID 75972515) is 4-(1-adamantyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1-adamantyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(1-adamantyl)-2-methylbutanoic acid is CC(CCC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 4-(1-adamantyl)-2-methylbutanoic acid?
The InChIKey is VEBAECXBNHWWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(14(16)17)2-3-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,2-9H2,1H3,(H,16,17).
What are the key properties of 4-(1-adamantyl)-2-methylbutanoic acid?
4-(1-adamantyl)-2-methylbutanoic acid has a molecular weight of 236.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-methylbutanoic acid is sourced from PubChem (CID 75972515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).