3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid

C15H19NO5 — CID 139662456

IUPAC3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid
SMILES[H]/N=C/C(OC1C=CC=C/C1=C\C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-13(17)8-10-6-4-5-7-11(10)20-12(9-16)14(18)19/h4-9,11-12,16H,1-3H3,(H,18,19)/b10-8+,16-9+
InChIKeyCNLXSUDIEZOTQW-VYWHLGQJSA-N
MW293.32 g/mol
LogP1.87
Rot. Bonds5

About 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid

3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid (PubChem CID 139662456) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid
PubChem CID139662456
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid
SMILES[H]/N=C/C(OC1C=CC=C/C1=C\C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-13(17)8-10-6-4-5-7-11(10)20-12(9-16)14(18)19/h4-9,11-12,16H,1-3H3,(H,18,19)/b10-8+,16-9+
InChIKeyCNLXSUDIEZOTQW-VYWHLGQJSA-N
XLogP1.87
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-imine
CID 141049801
tert-butyl (2Z)-2-(3,5-diphenyl-1,2-oxazol-4-ylidene)acetate
CID 138972605
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl penta-2,3-dienoate
CID 102131924
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
(6E)-6-(ethylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
CID 163637562
tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate
CID 72796467
tert-butyl N-(4-imino-3-methylbutan-2-yl)-N-[(1R)-6-methylcyclohex-3-en-1-yl]carbamate
CID 139419579
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
CID 54350182

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid?
The IUPAC name of 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid (CID 139662456) is 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid.
What is the SMILES notation for 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid?
The canonical SMILES for 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid is [H]/N=C/C(OC1C=CC=C/C1=C\C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid?
The InChIKey is CNLXSUDIEZOTQW-VYWHLGQJSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)21-13(17)8-10-6-4-5-7-11(10)20-12(9-16)14(18)19/h4-9,11-12,16H,1-3H3,(H,18,19)/b10-8+,16-9+.
What are the key properties of 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid?
3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-[(6E)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexa-2,4-dien-1-yl]oxypropanoic acid is sourced from PubChem (CID 139662456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).