4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid

C12H19NO4 — CID 88616800

IUPAC4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid
SMILESCCCCCC(C)(C#N)OC(=O)CCC(=O)O
InChIInChI=1S/C12H19NO4/c1-3-4-5-8-12(2,9-13)17-11(16)7-6-10(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyKCSIOCCPCCFGIB-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.26
Rot. Bonds8

About 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid

4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid (PubChem CID 88616800) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid
PubChem CID88616800
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid
SMILESCCCCCC(C)(C#N)OC(=O)CCC(=O)O
InChIInChI=1S/C12H19NO4/c1-3-4-5-8-12(2,9-13)17-11(16)7-6-10(14)15/h3-8H2,1-2H3,(H,14,15)
InChIKeyKCSIOCCPCCFGIB-UHFFFAOYSA-N
XLogP2.26
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate
CID 174946638
9-methylnonadecan-9-yl octadecanoate
CID 87086259
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
bis(butanedioic acid);decane
CID 159628544
2-cyano-2-methyldecanoic acid
CID 22420429
4-methylheptan-4-yl pentanoate
CID 170214074

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid (CID 88616800) is 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid is CCCCCC(C)(C#N)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid?
The InChIKey is KCSIOCCPCCFGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-4-5-8-12(2,9-13)17-11(16)7-6-10(14)15/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid?
4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 88616800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).