ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate

C12H21NO3 — CID 71326531

IUPACethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate
SMILESCCOC(=O)CC(CC=C(C)C)C(C)=NO
InChIInChI=1S/C12H21NO3/c1-5-16-12(14)8-11(10(4)13-15)7-6-9(2)3/h6,11,15H,5,7-8H2,1-4H3
InChIKeyJPILNKSTGUMSSP-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.76
Rot. Bonds6

About ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate

ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate (PubChem CID 71326531) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate.

Molecular Properties

Compound Nameethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate
PubChem CID71326531
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate
SMILESCCOC(=O)CC(CC=C(C)C)C(C)=NO
InChIInChI=1S/C12H21NO3/c1-5-16-12(14)8-11(10(4)13-15)7-6-9(2)3/h6,11,15H,5,7-8H2,1-4H3
InChIKeyJPILNKSTGUMSSP-UHFFFAOYSA-N
XLogP2.76
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate
CID 92529443
(NE)-N-[3-(2-methoxyethyl)-6-methylhept-5-en-2-ylidene]hydroxylamine
CID 13272513
ethyl (3S)-3-amino-7-methyloct-6-enoate
CID 129027136
ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 164735216
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 3-oxaldehydoylpentanedioate
CID 12902392
ethyl 2-formamido-5-methylhex-4-enoate
CID 10465363
ethyl 4-amino-4-hydroxyimino-3-methylbutanoate
CID 173470343
ethyl 2-(diethylamino)-5-methylhex-4-enoate
CID 23265794
ethyl 3-ethyl-4,5-dioxopentanoate
CID 166091385
ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
CID 14526716
diethyl 3-butanoylpentanedioate
CID 176850619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate?
The IUPAC name of ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate (CID 71326531) is ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate.
What is the SMILES notation for ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate?
The canonical SMILES for ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate is CCOC(=O)CC(CC=C(C)C)C(C)=NO.
What is the InChIKey of ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate?
The InChIKey is JPILNKSTGUMSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-16-12(14)8-11(10(4)13-15)7-6-9(2)3/h6,11,15H,5,7-8H2,1-4H3.
What are the key properties of ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate?
ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate has a molecular weight of 227.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate is sourced from PubChem (CID 71326531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).