3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid

C11H19NO4 — CID 89389844

IUPAC3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid
SMILESC=CCCC(C)(C)OC(=O)NCCC(=O)O
InChIInChI=1S/C11H19NO4/c1-4-5-7-11(2,3)16-10(15)12-8-6-9(13)14/h4H,1,5-8H2,2-3H3,(H,12,15)(H,13,14)
InChIKeyHXMDSLMBCKJXCE-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds7

About 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid

3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid (PubChem CID 89389844) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid
PubChem CID89389844
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid
SMILESC=CCCC(C)(C)OC(=O)NCCC(=O)O
InChIInChI=1S/C11H19NO4/c1-4-5-7-11(2,3)16-10(15)12-8-6-9(13)14/h4H,1,5-8H2,2-3H3,(H,12,15)(H,13,14)
InChIKeyHXMDSLMBCKJXCE-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid (CID 89389844) is 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid is C=CCCC(C)(C)OC(=O)NCCC(=O)O.
What is the InChIKey of 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid?
The InChIKey is HXMDSLMBCKJXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-5-7-11(2,3)16-10(15)12-8-6-9(13)14/h4H,1,5-8H2,2-3H3,(H,12,15)(H,13,14).
What are the key properties of 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid?
3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhex-5-en-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 89389844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).