4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate

C18H23NO5 — CID 89184538

IUPAC4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc(C(C)C(=O)OCCCCON(O)O)ccc2c1
InChIInChI=1S/C18H23NO5/c1-13-5-6-17-12-15(7-8-16(17)11-13)14(2)18(20)23-9-3-4-10-24-19(21)22/h5-8,11-12,14,21-22H,3-4,9-10H2,1-2H3
InChIKeyIMLRGWYVUAIYGR-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.59
Rot. Bonds8

About 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate

4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate (PubChem CID 89184538) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
PubChem CID89184538
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc(C(C)C(=O)OCCCCON(O)O)ccc2c1
InChIInChI=1S/C18H23NO5/c1-13-5-6-17-12-15(7-8-16(17)11-13)14(2)18(20)23-9-3-4-10-24-19(21)22/h5-8,11-12,14,21-22H,3-4,9-10H2,1-2H3
InChIKeyIMLRGWYVUAIYGR-UHFFFAOYSA-N
XLogP3.59
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 58482218
2-[hydroxy(oxido)amino]oxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163127926
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate?
The IUPAC name of 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate (CID 89184538) is 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate.
What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate?
The canonical SMILES for 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate is Cc1ccc2cc(C(C)C(=O)OCCCCON(O)O)ccc2c1.
What is the InChIKey of 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate?
The InChIKey is IMLRGWYVUAIYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-13-5-6-17-12-15(7-8-16(17)11-13)14(2)18(20)23-9-3-4-10-24-19(21)22/h5-8,11-12,14,21-22H,3-4,9-10H2,1-2H3.
What are the key properties of 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate?
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate has a molecular weight of 333.38 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 89184538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).