3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid

C13H25NO2 — CID 87504545

IUPAC3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(CCC)N(C(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-7-8-12(11(6)13(15)16)14(9(2)3)10(4)5/h9-10,12H,6-8H2,1-5H3,(H,15,16)
InChIKeyLTZBUAYMRWVEAN-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.91
Rot. Bonds7

About 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid

3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid (PubChem CID 87504545) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid
PubChem CID87504545
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(CCC)N(C(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-7-8-12(11(6)13(15)16)14(9(2)3)10(4)5/h9-10,12H,6-8H2,1-5H3,(H,15,16)
InChIKeyLTZBUAYMRWVEAN-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid?
The IUPAC name of 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid (CID 87504545) is 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid.
What is the SMILES notation for 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid?
The canonical SMILES for 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid is C=C(C(=O)O)C(CCC)N(C(C)C)C(C)C.
What is the InChIKey of 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid?
The InChIKey is LTZBUAYMRWVEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-8-12(11(6)13(15)16)14(9(2)3)10(4)5/h9-10,12H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid?
3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]-2-methylidenehexanoic acid is sourced from PubChem (CID 87504545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).