4-cyclohexyloxy-2,4-dioxobutanoate

C10H13O5- — CID 164746321

IUPAC4-cyclohexyloxy-2,4-dioxobutanoate
SMILESO=C(CC(=O)C(=O)[O-])OC1CCCCC1
InChIInChI=1S/C10H14O5/c11-8(10(13)14)6-9(12)15-7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14)/p-1
InChIKeyBMGYMYGCGHQLPE-UHFFFAOYSA-M
MW213.21 g/mol
LogP-0.43
Rot. Bonds4

About 4-cyclohexyloxy-2,4-dioxobutanoate

4-cyclohexyloxy-2,4-dioxobutanoate (PubChem CID 164746321) has the molecular formula C10H13O5- and a molecular weight of 213.21 g/mol. Its IUPAC name is 4-cyclohexyloxy-2,4-dioxobutanoate.

Molecular Properties

Compound Name4-cyclohexyloxy-2,4-dioxobutanoate
PubChem CID164746321
Molecular FormulaC10H13O5-
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name4-cyclohexyloxy-2,4-dioxobutanoate
SMILESO=C(CC(=O)C(=O)[O-])OC1CCCCC1
InChIInChI=1S/C10H14O5/c11-8(10(13)14)6-9(12)15-7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14)/p-1
InChIKeyBMGYMYGCGHQLPE-UHFFFAOYSA-M
XLogP-0.43
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
dicyclononyl carbonate
CID 139618210
dicyclohexyl pentanedioate
CID 15593941
cyclohexyl 3,5-dioxoheptanoate
CID 139634399
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
CID 154117356
potassium;cyclohexyl butanoate;hydride
CID 174359508
cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498
4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
CID 155255692
cyclopentyl 2-cyclopentyloxyacetate
CID 118599673
cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate
CID 155253391

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-2,4-dioxobutanoate?
The IUPAC name of 4-cyclohexyloxy-2,4-dioxobutanoate (CID 164746321) is 4-cyclohexyloxy-2,4-dioxobutanoate.
What is the SMILES notation for 4-cyclohexyloxy-2,4-dioxobutanoate?
The canonical SMILES for 4-cyclohexyloxy-2,4-dioxobutanoate is O=C(CC(=O)C(=O)[O-])OC1CCCCC1.
What is the InChIKey of 4-cyclohexyloxy-2,4-dioxobutanoate?
The InChIKey is BMGYMYGCGHQLPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O5/c11-8(10(13)14)6-9(12)15-7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14)/p-1.
What are the key properties of 4-cyclohexyloxy-2,4-dioxobutanoate?
4-cyclohexyloxy-2,4-dioxobutanoate has a molecular weight of 213.21 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-2,4-dioxobutanoate is sourced from PubChem (CID 164746321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).