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

C15H27NO3 — CID 64526748

IUPAC2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid
SMILESCCC1CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C15H27NO3/c1-2-13-11-15(7-10-19-13,12-14(17)18)16-8-5-3-4-6-9-16/h13H,2-12H2,1H3,(H,17,18)
InChIKeyCBKCSIVDOPGCRJ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.66
Rot. Bonds4

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

2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid (PubChem CID 64526748) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid
PubChem CID64526748
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid
SMILESCCC1CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C15H27NO3/c1-2-13-11-15(7-10-19-13,12-14(17)18)16-8-5-3-4-6-9-16/h13H,2-12H2,1H3,(H,17,18)
InChIKeyCBKCSIVDOPGCRJ-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-ethyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid (CID 64526748) is 2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid is CCC1CC(CC(=O)O)(N2CCCCCC2)CCO1.
What is the InChIKey of 2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid?
The InChIKey is CBKCSIVDOPGCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-13-11-15(7-10-19-13,12-14(17)18)16-8-5-3-4-6-9-16/h13H,2-12H2,1H3,(H,17,18).
What are the key properties of 2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid?
2-[4-(azepan-1-yl)-2-ethyloxan-4-yl]acetic acid has a molecular weight of 269.38 g/mol, XLogP of 2.66, 4 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-ethyloxan-4-yl]acetic acid is sourced from PubChem (CID 64526748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).