2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid

C14H20O6 — CID 155255732

IUPAC2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
SMILESC=C(CC(=O)OC1CCCCCC1)C(=O)OCC(=O)O
InChIInChI=1S/C14H20O6/c1-10(14(18)19-9-12(15)16)8-13(17)20-11-6-4-2-3-5-7-11/h11H,1-9H2,(H,15,16)
InChIKeyKJDYZMMSYJRMKR-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.83
Rot. Bonds6

About 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid

2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid (PubChem CID 155255732) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
PubChem CID155255732
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
SMILESC=C(CC(=O)OC1CCCCCC1)C(=O)OCC(=O)O
InChIInChI=1S/C14H20O6/c1-10(14(18)19-9-12(15)16)8-13(17)20-11-6-4-2-3-5-7-11/h11H,1-9H2,(H,15,16)
InChIKeyKJDYZMMSYJRMKR-UHFFFAOYSA-N
XLogP1.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid
CID 155255476
4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
CID 155255692
2-[4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 163274278
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid
CID 155255749
2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 155256003
4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
CID 154624892
4-cyclohexyloxy-2,4-dioxobutanoate
CID 164746321
cyclododecyl 2-methylidenebutanoate
CID 57244431
2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid
CID 163274262
4-O-cyclohexyl 1-O-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylphenoxy]hexyl] 2-methylidenebutanedioate
CID 154625142
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607

Frequently Asked Questions

What is the IUPAC name of 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid?
The IUPAC name of 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid (CID 155255732) is 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid.
What is the SMILES notation for 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid?
The canonical SMILES for 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid is C=C(CC(=O)OC1CCCCCC1)C(=O)OCC(=O)O.
What is the InChIKey of 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid?
The InChIKey is KJDYZMMSYJRMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-10(14(18)19-9-12(15)16)8-13(17)20-11-6-4-2-3-5-7-11/h11H,1-9H2,(H,15,16).
What are the key properties of 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid?
2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid has a molecular weight of 284.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid is sourced from PubChem (CID 155255732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).