2-(dihydroxyamino)butan-2-yl octadecanoate

C22H45NO4 — CID 87454646

IUPAC2-(dihydroxyamino)butan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(CC)N(O)O
InChIInChI=1S/C22H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)27-22(3,5-2)23(25)26/h25-26H,4-20H2,1-3H3
InChIKeyQLWKHXBYRULDBX-UHFFFAOYSA-N
MW387.61 g/mol
LogP7.00
Rot. Bonds19

About 2-(dihydroxyamino)butan-2-yl octadecanoate

2-(dihydroxyamino)butan-2-yl octadecanoate (PubChem CID 87454646) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is 2-(dihydroxyamino)butan-2-yl octadecanoate.

Molecular Properties

Compound Name2-(dihydroxyamino)butan-2-yl octadecanoate
PubChem CID87454646
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC Name2-(dihydroxyamino)butan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(CC)N(O)O
InChIInChI=1S/C22H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)27-22(3,5-2)23(25)26/h25-26H,4-20H2,1-3H3
InChIKeyQLWKHXBYRULDBX-UHFFFAOYSA-N
XLogP7.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1-diaminoethyl octadecanoate
CID 18692830
1,2-dichloropropan-2-yl heptanoate
CID 525096
1,2,3-trihydroxypropan-2-yl hexadecanoate
CID 87428580
tert-butyl heptanoate;dimethylphosphane
CID 175245603

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)butan-2-yl octadecanoate?
The IUPAC name of 2-(dihydroxyamino)butan-2-yl octadecanoate (CID 87454646) is 2-(dihydroxyamino)butan-2-yl octadecanoate.
What is the SMILES notation for 2-(dihydroxyamino)butan-2-yl octadecanoate?
The canonical SMILES for 2-(dihydroxyamino)butan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)(CC)N(O)O.
What is the InChIKey of 2-(dihydroxyamino)butan-2-yl octadecanoate?
The InChIKey is QLWKHXBYRULDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)27-22(3,5-2)23(25)26/h25-26H,4-20H2,1-3H3.
What are the key properties of 2-(dihydroxyamino)butan-2-yl octadecanoate?
2-(dihydroxyamino)butan-2-yl octadecanoate has a molecular weight of 387.61 g/mol, XLogP of 7.00, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxyamino)butan-2-yl octadecanoate is sourced from PubChem (CID 87454646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).