(Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid

C14H19NO5 — CID 135718996

IUPAC(Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid
SMILESO=N/C(C(=O)O)=C(\O)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19NO5/c16-11(12(15-19)13(17)18)7-20-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10,16H,1-7H2,(H,17,18)/b12-11-
InChIKeyAIKNKRWENLAQIH-QXMHVHEDSA-N
MW281.31 g/mol
LogP2.59
Rot. Bonds5

About (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid

(Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid (PubChem CID 135718996) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid
PubChem CID135718996
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid
SMILESO=N/C(C(=O)O)=C(\O)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19NO5/c16-11(12(15-19)13(17)18)7-20-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10,16H,1-7H2,(H,17,18)/b12-11-
InChIKeyAIKNKRWENLAQIH-QXMHVHEDSA-N
XLogP2.59
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
2-(1-adamantyloxyimino)-3-oxobutanoic acid
CID 56607949
methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
CID 67124993
4-(1-adamantyloxy)butyl acetate
CID 134839652
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436
2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 101492579
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-adamantyl adamantane-1-carboperoxoate
CID 10969590
N-(1-adamantyloxy)acetamide
CID 87737951
1-(2-bromoethoxy)adamantane
CID 2379498
1-adamantyl N-[2-(1-adamantyloxycarbonylamino)cyclohexyl]carbamate
CID 171722179

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid?
The IUPAC name of (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid (CID 135718996) is (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid?
The canonical SMILES for (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid is O=N/C(C(=O)O)=C(\O)COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid?
The InChIKey is AIKNKRWENLAQIH-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H19NO5/c16-11(12(15-19)13(17)18)7-20-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10,16H,1-7H2,(H,17,18)/b12-11-.
What are the key properties of (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid?
(Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-adamantyloxy)-3-hydroxy-2-nitrosobut-2-enoic acid is sourced from PubChem (CID 135718996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).