2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid

C18H18O13 — CID 122667417

IUPAC2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)OCC(C)(COC(=O)/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C18H18O13/c1-10-11(31-17(26)30-10)7-27-13(21)5-6-15(23)29-9-18(2,16(24)25)8-28-14(22)4-3-12(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)(H,24,25)/b4-3+,6-5+
InChIKeySXJOSOWDQIWNQV-VNKDHWASSA-N
MW442.33 g/mol
LogP-0.04
Rot. Bonds11

About 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid

2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid (PubChem CID 122667417) has the molecular formula C18H18O13 and a molecular weight of 442.33 g/mol. Its IUPAC name is 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid
PubChem CID122667417
Molecular FormulaC18H18O13
Molecular Weight442.33 g/mol
Exact Mass442.07
IUPAC Name2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)OCC(C)(COC(=O)/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C18H18O13/c1-10-11(31-17(26)30-10)7-27-13(21)5-6-15(23)29-9-18(2,16(24)25)8-28-14(22)4-3-12(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)(H,24,25)/b4-3+,6-5+
InChIKeySXJOSOWDQIWNQV-VNKDHWASSA-N
XLogP-0.04
TPSA196.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 122499741
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995
1-O-[2-(2,4-dioxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122607115
1-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122607143
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-6-yl)ethyl] 4-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122606168
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethyl-5-oxohexanoate
CID 162724784
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-acetyloxy-2-methylpropanoate
CID 162724657
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate
CID 18549510
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-2-propanoyloxypropanoate
CID 162724720

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid?
The IUPAC name of 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid (CID 122667417) is 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid.
What is the SMILES notation for 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid?
The canonical SMILES for 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid is Cc1oc(=O)oc1COC(=O)/C=C/C(=O)OCC(C)(COC(=O)/C=C/C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid?
The InChIKey is SXJOSOWDQIWNQV-VNKDHWASSA-N. The full InChI is InChI=1S/C18H18O13/c1-10-11(31-17(26)30-10)7-27-13(21)5-6-15(23)29-9-18(2,16(24)25)8-28-14(22)4-3-12(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)(H,24,25)/b4-3+,6-5+.
What are the key properties of 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid?
2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid has a molecular weight of 442.33 g/mol, XLogP of -0.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-2-methyl-3-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 122667417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).