butane;3-cyclohexyloxy-3-oxopropanoic acid

C13H24O4 — CID 70481739

IUPACbutane;3-cyclohexyloxy-3-oxopropanoic acid
SMILESCCCC.O=C(O)CC(=O)OC1CCCCC1
InChIInChI=1S/C9H14O4.C4H10/c10-8(11)6-9(12)13-7-4-2-1-3-5-7;1-3-4-2/h7H,1-6H2,(H,10,11);3-4H2,1-2H3
InChIKeyUNTHXXPVONWEJD-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.14
Rot. Bonds4

About butane;3-cyclohexyloxy-3-oxopropanoic acid

butane;3-cyclohexyloxy-3-oxopropanoic acid (PubChem CID 70481739) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is butane;3-cyclohexyloxy-3-oxopropanoic acid.

Molecular Properties

Compound Namebutane;3-cyclohexyloxy-3-oxopropanoic acid
PubChem CID70481739
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namebutane;3-cyclohexyloxy-3-oxopropanoic acid
SMILESCCCC.O=C(O)CC(=O)OC1CCCCC1
InChIInChI=1S/C9H14O4.C4H10/c10-8(11)6-9(12)13-7-4-2-1-3-5-7;1-3-4-2/h7H,1-6H2,(H,10,11);3-4H2,1-2H3
InChIKeyUNTHXXPVONWEJD-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid
CID 67876933
copper;cyclohexyl butanoate
CID 67654151
cyclohexyl 3,5-dioxoheptanoate
CID 139634399
cyclohexyl propanoate;dihydrochloride
CID 172803130
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
4-cyclohexyloxy-2,4-dioxobutanoate
CID 164746321
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
cyclopentanol;cyclopentyl 2-hydroxyacetate;2-hydroxyacetic acid
CID 158703684
2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
CID 155255732
dicyclononyl carbonate
CID 139618210

Frequently Asked Questions

What is the IUPAC name of butane;3-cyclohexyloxy-3-oxopropanoic acid?
The IUPAC name of butane;3-cyclohexyloxy-3-oxopropanoic acid (CID 70481739) is butane;3-cyclohexyloxy-3-oxopropanoic acid.
What is the SMILES notation for butane;3-cyclohexyloxy-3-oxopropanoic acid?
The canonical SMILES for butane;3-cyclohexyloxy-3-oxopropanoic acid is CCCC.O=C(O)CC(=O)OC1CCCCC1.
What is the InChIKey of butane;3-cyclohexyloxy-3-oxopropanoic acid?
The InChIKey is UNTHXXPVONWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C4H10/c10-8(11)6-9(12)13-7-4-2-1-3-5-7;1-3-4-2/h7H,1-6H2,(H,10,11);3-4H2,1-2H3.
What are the key properties of butane;3-cyclohexyloxy-3-oxopropanoic acid?
butane;3-cyclohexyloxy-3-oxopropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-cyclohexyloxy-3-oxopropanoic acid is sourced from PubChem (CID 70481739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).