methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate

C8H13NO3 — CID 118162231

IUPACmethyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)C1C/C(=N/O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(7(10)12-3)4-6(8)9-11/h5,11H,4H2,1-3H3/b9-6-
InChIKeyKFUSTBHUVWNFHM-TWGQIWQCSA-N
MW171.20 g/mol
LogP1.04
Rot. Bonds1

About methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate

methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 118162231) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID118162231
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)C1C/C(=N/O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(7(10)12-3)4-6(8)9-11/h5,11H,4H2,1-3H3/b9-6-
InChIKeyKFUSTBHUVWNFHM-TWGQIWQCSA-N
XLogP1.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pinonic acid oxime
CID 5458250
3-[1-(Hydroxyimino)ethyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 13297832
2-[(1R,3R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutyl]acetic acid
CID 9595219
(3-(N-hydroxyethanimidoyl)-2,2-dimethylcyclobutyl)acetic acid
CID 278388
alpha'-Oximino-alpha-methyladipinsauredimethylester
CID 129629701
isopropyl {(1s,3s)-3-[(1e)-N-hydroxyethan-imidoyl]-2,2-dimethylcyclobutyl}acetate
CID 129745137
2-{(1s,3s)-3-[(e)-1-(Hydroxyimino)ethyl]-2,2-di-methylcyclobutyl}acetic acid
CID 129747919
2-[3-(Hydroxyethanimidoyl)-2,2-dimethylcyclobutyl]acetic acid
CID 5771621
methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate
CID 18370751
Methyl 2-hydroxyimino-5-methylhexanoate
CID 88176702
Methyl 3-(hydroxyimino)-2,2-dimethyl-cyclobutanecarboxylate
CID 131733580
3-Hydroxyimino-2,2-dimethylcyclobutane-1-carboxylic acid
CID 140286271

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate (CID 118162231) is methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate is COC(=O)C1C/C(=N/O)C1(C)C.
What is the InChIKey of methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is KFUSTBHUVWNFHM-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)5(7(10)12-3)4-6(8)9-11/h5,11H,4H2,1-3H3/b9-6-.
What are the key properties of methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate?
methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 118162231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).