butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid

C16H30O4 — CID 67876933

IUPACbutane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid
SMILESCCCC.CCCC1CCC(OC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H20O4.C4H10/c1-2-3-9-4-6-10(7-5-9)16-12(15)8-11(13)14;1-3-4-2/h9-10H,2-8H2,1H3,(H,13,14);3-4H2,1-2H3
InChIKeyOSYPOWYVOOTTBP-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.17
Rot. Bonds6

About butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid

butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid (PubChem CID 67876933) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid.

Molecular Properties

Compound Namebutane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid
PubChem CID67876933
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namebutane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid
SMILESCCCC.CCCC1CCC(OC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H20O4.C4H10/c1-2-3-9-4-6-10(7-5-9)16-12(15)8-11(13)14;1-3-4-2/h9-10H,2-8H2,1H3,(H,13,14);3-4H2,1-2H3
InChIKeyOSYPOWYVOOTTBP-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.17
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

2-(1-Cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113146
Dimethylmalonic acid, cis-4-methylcyclohexyl pentyl ester
CID 91700845
Dimethylmalonic acid, cis-4-methylcyclohexyl heptyl ester
CID 91700846
Dimethylmalonic acid, cis-4-methylcyclohexyl octyl ester
CID 91700847
Dimethylmalonic acid, cis-4-methylcyclohexyl nonyl ester
CID 91700848
Dimethylmalonic acid, cis-4-methylcyclohexyl isohexyl ester
CID 91700879
Dimethylmalonic acid, ethyl trans-4-methylcyclohexyl ester
CID 91700881
Dimethylmalonic acid, cis-4-methylcyclohexyl propyl ester
CID 91700883
Dimethylmalonic acid, cis-4-methylcyclohexyl hexyl ester
CID 91700934
Diethylmalonic acid, decyl 4-methylcyclohexyl ester
CID 91700980
Dimethylmalonic acid, cis-4-methylcyclohexyl decyl ester
CID 91701005
Dimethylmalonic acid, cis-4-methylcyclohexyl undecyl ester
CID 91701006

Frequently Asked Questions

What is the IUPAC name of butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid?
The IUPAC name of butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid (CID 67876933) is butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid.
What is the SMILES notation for butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid?
The canonical SMILES for butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid is CCCC.CCCC1CCC(OC(=O)CC(=O)O)CC1.
What is the InChIKey of butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid?
The InChIKey is OSYPOWYVOOTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C4H10/c1-2-3-9-4-6-10(7-5-9)16-12(15)8-11(13)14;1-3-4-2/h9-10H,2-8H2,1H3,(H,13,14);3-4H2,1-2H3.
What are the key properties of butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid?
butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid has a molecular weight of 286.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-oxo-3-(4-propylcyclohexyl)oxypropanoic acid is sourced from PubChem (CID 67876933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).