4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid

C10H14O7 — CID 91591713

IUPAC4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
SMILESCC(C)OC(=O)OCCOC(=O)C=CC(=O)O
InChIInChI=1S/C10H14O7/c1-7(2)17-10(14)16-6-5-15-9(13)4-3-8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyMNKLBCFSWAMYEK-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.73
Rot. Bonds6

About 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid

4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid (PubChem CID 91591713) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
PubChem CID91591713
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
SMILESCC(C)OC(=O)OCCOC(=O)C=CC(=O)O
InChIInChI=1S/C10H14O7/c1-7(2)17-10(14)16-6-5-15-9(13)4-3-8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyMNKLBCFSWAMYEK-UHFFFAOYSA-N
XLogP0.73
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium
CID 162304663
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
(E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid
CID 142765863
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
CID 141375851
2-bromoethyl propan-2-yl carbonate
CID 103970527
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid (CID 91591713) is 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid is CC(C)OC(=O)OCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid?
The InChIKey is MNKLBCFSWAMYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c1-7(2)17-10(14)16-6-5-15-9(13)4-3-8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid?
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid has a molecular weight of 246.21 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid is sourced from PubChem (CID 91591713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).