2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid

C14H25NO3 — CID 139032779

IUPAC2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESCC(CC1=NOC(C)(CC(=O)O)C1)CC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10(7-13(2,3)4)6-11-8-14(5,18-15-11)9-12(16)17/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyBNHGVCUVNGUGSS-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.46
Rot. Bonds5

About 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid

2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 139032779) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID139032779
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESCC(CC1=NOC(C)(CC(=O)O)C1)CC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-10(7-13(2,3)4)6-11-8-14(5,18-15-11)9-12(16)17/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyBNHGVCUVNGUGSS-UHFFFAOYSA-N
XLogP3.46
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid (CID 139032779) is 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid is CC(CC1=NOC(C)(CC(=O)O)C1)CC(C)(C)C.
What is the InChIKey of 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is BNHGVCUVNGUGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10(7-13(2,3)4)6-11-8-14(5,18-15-11)9-12(16)17/h10H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid?
2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 255.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 139032779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).