[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate

C16H29NO5 — CID 172708004

IUPAC[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate
SMILESC=CCC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)NO
InChIInChI=1S/C16H29NO5/c1-8-9-16(17-20,10-21-12(18)14(2,3)4)11-22-13(19)15(5,6)7/h8,17,20H,1,9-11H2,2-7H3
InChIKeyDWAKYHSMUWMQDQ-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.46
Rot. Bonds7

About [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate

[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate (PubChem CID 172708004) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate
PubChem CID172708004
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate
SMILESC=CCC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)NO
InChIInChI=1S/C16H29NO5/c1-8-9-16(17-20,10-21-12(18)14(2,3)4)11-22-13(19)15(5,6)7/h8,17,20H,1,9-11H2,2-7H3
InChIKeyDWAKYHSMUWMQDQ-UHFFFAOYSA-N
XLogP2.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-cyclobutyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
CID 101154292
[(E)-5-cyclopropyl-2-(2,2-dimethylpropanoyloxymethyl)-2-prop-2-enylpent-4-enyl] 2,2-dimethylpropanoate
CID 101154282
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
[2-(hydroxymethyl)-2-methylpent-4-enyl] N-propan-2-ylcarbamate
CID 131667708
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate (CID 172708004) is [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate is C=CCC(COC(=O)C(C)(C)C)(COC(=O)C(C)(C)C)NO.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is DWAKYHSMUWMQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-8-9-16(17-20,10-21-12(18)14(2,3)4)11-22-13(19)15(5,6)7/h8,17,20H,1,9-11H2,2-7H3.
What are the key properties of [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate?
[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 315.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172708004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).