4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid

C17H20O5 — CID 510663

IUPAC4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C17H20O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,20,21)
InChIKeyDKUWQXWFJKEGGY-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.87
Rot. Bonds7

About 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid

4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid (PubChem CID 510663) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
PubChem CID510663
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C17H20O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,20,21)
InChIKeyDKUWQXWFJKEGGY-UHFFFAOYSA-N
XLogP2.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(cyclooctylmethoxy)benzoic acid
CID 58347494
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
CID 158607530
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)
CID 174840295
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
3-[[1-(cyclohexanecarbonyl)piperidin-3-yl]methoxy]-N-cyclopropylbenzamide
CID 50846681
4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 510635
cyclohexylmethoxybenzene
CID 14399287
1-(cyclohexylmethoxy)-3-pent-1-en-2-ylbenzene
CID 69097333
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
3-amino-1-[3-[(4-hydroxycyclohexyl)methoxy]phenyl]propan-1-one
CID 168838033
2-[3-(cyclohexylmethoxy)phenoxy]propylcarbamic acid
CID 68856997

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid (CID 510663) is 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid?
The InChIKey is DKUWQXWFJKEGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,20,21).
What are the key properties of 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid?
4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).