2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid

C15H27NO3 — CID 64526749

IUPAC2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C15H27NO3/c1-14(2)12-15(7-10-19-14,11-13(17)18)16-8-5-3-4-6-9-16/h3-12H2,1-2H3,(H,17,18)
InChIKeyIFOIBCJNIZDTJA-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.66
Rot. Bonds3

About 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid

2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid (PubChem CID 64526749) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid
PubChem CID64526749
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C15H27NO3/c1-14(2)12-15(7-10-19-14,11-13(17)18)16-8-5-3-4-6-9-16/h3-12H2,1-2H3,(H,17,18)
InChIKeyIFOIBCJNIZDTJA-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid (CID 64526749) is 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid is CC1(C)CC(CC(=O)O)(N2CCCCCC2)CCO1.
What is the InChIKey of 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid?
The InChIKey is IFOIBCJNIZDTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-14(2)12-15(7-10-19-14,11-13(17)18)16-8-5-3-4-6-9-16/h3-12H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid?
2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid has a molecular weight of 269.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid is sourced from PubChem (CID 64526749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).