2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid

C15H29NO3 — CID 103034714

IUPAC2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
SMILESCOC(C)(C)CCN(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,19-4)10-11-16(3)15(12-13(17)18)8-6-5-7-9-15/h5-12H2,1-4H3,(H,17,18)
InChIKeyHZPWBUGPFAAMIK-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.91
Rot. Bonds7

About 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid

2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid (PubChem CID 103034714) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
PubChem CID103034714
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
SMILESCOC(C)(C)CCN(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,19-4)10-11-16(3)15(12-13(17)18)8-6-5-7-9-15/h5-12H2,1-4H3,(H,17,18)
InChIKeyHZPWBUGPFAAMIK-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid (CID 103034714) is 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid is COC(C)(C)CCN(C)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is HZPWBUGPFAAMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-14(2,19-4)10-11-16(3)15(12-13(17)18)8-6-5-7-9-15/h5-12H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 271.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 103034714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).