(E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid

C16H29NO4 — CID 19764879

IUPAC(E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid
SMILESCCCCCNC(/C=C/CCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H29NO4/c1-5-6-8-11-17-13(14(18)19)10-7-9-12-21-15(20)16(2,3)4/h7,10,13,17H,5-6,8-9,11-12H2,1-4H3,(H,18,19)/b10-7+
InChIKeyAYLJSMBODPQRGJ-JXMROGBWSA-N
MW299.41 g/mol
LogP2.76
Rot. Bonds10

About (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid

(E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid (PubChem CID 19764879) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid
PubChem CID19764879
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid
SMILESCCCCCNC(/C=C/CCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H29NO4/c1-5-6-8-11-17-13(14(18)19)10-7-9-12-21-15(20)16(2,3)4/h7,10,13,17H,5-6,8-9,11-12H2,1-4H3,(H,18,19)/b10-7+
InChIKeyAYLJSMBODPQRGJ-JXMROGBWSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid?
The IUPAC name of (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid (CID 19764879) is (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid.
What is the SMILES notation for (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid?
The canonical SMILES for (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid is CCCCCNC(/C=C/CCOC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid?
The InChIKey is AYLJSMBODPQRGJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-6-8-11-17-13(14(18)19)10-7-9-12-21-15(20)16(2,3)4/h7,10,13,17H,5-6,8-9,11-12H2,1-4H3,(H,18,19)/b10-7+.
What are the key properties of (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid?
(E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2,2-dimethylpropanoyloxy)-2-(pentylamino)hex-3-enoic acid is sourced from PubChem (CID 19764879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).