4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid

C16H25NO3 — CID 144615234

IUPAC4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid
SMILESCC(C)CCC1CCCc2c(CCCC(=O)O)noc21
InChIInChI=1S/C16H25NO3/c1-11(2)9-10-12-5-3-6-13-14(17-20-16(12)13)7-4-8-15(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyBWOIZMKOTGWQPY-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.94
Rot. Bonds7

About 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid

4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid (PubChem CID 144615234) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid
PubChem CID144615234
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid
SMILESCC(C)CCC1CCCc2c(CCCC(=O)O)noc21
InChIInChI=1S/C16H25NO3/c1-11(2)9-10-12-5-3-6-13-14(17-20-16(12)13)7-4-8-15(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyBWOIZMKOTGWQPY-UHFFFAOYSA-N
XLogP3.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid?
The IUPAC name of 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid (CID 144615234) is 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid?
The canonical SMILES for 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid is CC(C)CCC1CCCc2c(CCCC(=O)O)noc21.
What is the InChIKey of 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid?
The InChIKey is BWOIZMKOTGWQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)9-10-12-5-3-6-13-14(17-20-16(12)13)7-4-8-15(18)19/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid?
4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-methylbutyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]butanoic acid is sourced from PubChem (CID 144615234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).