ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid

C16H23NO4 — CID 143804367

IUPACethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid
SMILESCC.CCOC(=O)CC/C(C)=N/c1ccccc1C(=O)O
InChIInChI=1S/C14H17NO4.C2H6/c1-3-19-13(16)9-8-10(2)15-12-7-5-4-6-11(12)14(17)18;1-2/h4-7H,3,8-9H2,1-2H3,(H,17,18);1-2H3/b15-10+;
InChIKeyPVKDVVCISNTYIA-GYVLLFFHSA-N
MW293.36 g/mol
LogP3.85
Rot. Bonds6

About ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid

ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid (PubChem CID 143804367) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Nameethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid
PubChem CID143804367
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid
SMILESCC.CCOC(=O)CC/C(C)=N/c1ccccc1C(=O)O
InChIInChI=1S/C14H17NO4.C2H6/c1-3-19-13(16)9-8-10(2)15-12-7-5-4-6-11(12)14(17)18;1-2/h4-7H,3,8-9H2,1-2H3,(H,17,18);1-2H3/b15-10+;
InChIKeyPVKDVVCISNTYIA-GYVLLFFHSA-N
XLogP3.85
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl butanoate;phthalic acid
CID 175043682
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl benzoate;phthalic acid
CID 159584831
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide
CID 135796946

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid?
The IUPAC name of ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid (CID 143804367) is ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid.
What is the SMILES notation for ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid?
The canonical SMILES for ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid is CC.CCOC(=O)CC/C(C)=N/c1ccccc1C(=O)O.
What is the InChIKey of ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid?
The InChIKey is PVKDVVCISNTYIA-GYVLLFFHSA-N. The full InChI is InChI=1S/C14H17NO4.C2H6/c1-3-19-13(16)9-8-10(2)15-12-7-5-4-6-11(12)14(17)18;1-2/h4-7H,3,8-9H2,1-2H3,(H,17,18);1-2H3/b15-10+;.
What are the key properties of ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid?
ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 143804367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).