carbamoyl 2-methylhex-2-eneperoxoate

C8H13NO4 — CID 173307552

IUPACcarbamoyl 2-methylhex-2-eneperoxoate
SMILESCCCC=C(C)C(=O)OOC(N)=O
InChIInChI=1S/C8H13NO4/c1-3-4-5-6(2)7(10)12-13-8(9)11/h5H,3-4H2,1-2H3,(H2,9,11)
InChIKeyADAYURTZHWEUTF-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.29
Rot. Bonds3

About carbamoyl 2-methylhex-2-eneperoxoate

carbamoyl 2-methylhex-2-eneperoxoate (PubChem CID 173307552) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is carbamoyl 2-methylhex-2-eneperoxoate.

Molecular Properties

Compound Namecarbamoyl 2-methylhex-2-eneperoxoate
PubChem CID173307552
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namecarbamoyl 2-methylhex-2-eneperoxoate
SMILESCCCC=C(C)C(=O)OOC(N)=O
InChIInChI=1S/C8H13NO4/c1-3-4-5-6(2)7(10)12-13-8(9)11/h5H,3-4H2,1-2H3,(H2,9,11)
InChIKeyADAYURTZHWEUTF-UHFFFAOYSA-N
XLogP1.29
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
2-methylhex-2-enamide;hydrochloride
CID 141109029
methyl (E)-2-methylhex-2-enoate
CID 5364816
2-methylhex-2-enamide;propan-1-amine
CID 174435970
bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate
CID 139616676
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
1-oxopropan-2-yl 2-methylhex-2-enoate
CID 175307016
sulfo (E)-2-methylhex-2-enoate
CID 87119390
N-methoxy-2-methylhex-2-enamide
CID 159177287
CID 156828344
CID 156828344
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methylhept-2-enamide;hydrate
CID 172812574

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-methylhex-2-eneperoxoate?
The IUPAC name of carbamoyl 2-methylhex-2-eneperoxoate (CID 173307552) is carbamoyl 2-methylhex-2-eneperoxoate.
What is the SMILES notation for carbamoyl 2-methylhex-2-eneperoxoate?
The canonical SMILES for carbamoyl 2-methylhex-2-eneperoxoate is CCCC=C(C)C(=O)OOC(N)=O.
What is the InChIKey of carbamoyl 2-methylhex-2-eneperoxoate?
The InChIKey is ADAYURTZHWEUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-5-6(2)7(10)12-13-8(9)11/h5H,3-4H2,1-2H3,(H2,9,11).
What are the key properties of carbamoyl 2-methylhex-2-eneperoxoate?
carbamoyl 2-methylhex-2-eneperoxoate has a molecular weight of 187.19 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-methylhex-2-eneperoxoate is sourced from PubChem (CID 173307552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).