4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate

C31H36O25 — CID 166033787

IUPAC4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCOC(=O)CC(=O)OCOC(=O)CC(=O)OCOCC)C(=O)OCOC(=O)CC(=C)C(=O)OCOC(=O)CC(=O)OCOC(=O)CC(=O)OC
InChIInChI=1S/C31H36O25/c1-5-45-12-46-24(36)9-25(37)51-15-52-27(39)10-26(38)49-13-47-21(33)6-18(2)30(42)55-16-53-22(34)7-19(3)31(43)56-17-54-29(41)11-28(40)50-14-48-23(35)8-20(32)44-4/h2-3,5-17H2,1,4H3
InChIKeyPVXVUCVWXSVOAN-UHFFFAOYSA-N
MW808.60 g/mol
LogP-1.63
Rot. Bonds27

About 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate

4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate (PubChem CID 166033787) has the molecular formula C31H36O25 and a molecular weight of 808.60 g/mol. Its IUPAC name is 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate
PubChem CID166033787
Molecular FormulaC31H36O25
Molecular Weight808.60 g/mol
Exact Mass808.15
IUPAC Name4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCOC(=O)CC(=O)OCOC(=O)CC(=O)OCOCC)C(=O)OCOC(=O)CC(=C)C(=O)OCOC(=O)CC(=O)OCOC(=O)CC(=O)OC
InChIInChI=1S/C31H36O25/c1-5-45-12-46-24(36)9-25(37)51-15-52-27(39)10-26(38)49-13-47-21(33)6-18(2)30(42)55-16-53-22(34)7-19(3)31(43)56-17-54-29(41)11-28(40)50-14-48-23(35)8-20(32)44-4/h2-3,5-17H2,1,4H3
InChIKeyPVXVUCVWXSVOAN-UHFFFAOYSA-N
XLogP-1.63
TPSA324.83 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.60
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate with MolForge

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Related Compounds

4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
1-O-amino 4-O-methyl 2-methylidenebutanedioate
CID 163455319
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
dipotassium;dimethyl 2-methylidenebutanedioate;hydride
CID 174338040
methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
ethoxymethyl 2-methylprop-2-enoate;2-(2-methoxyethoxy)ethyl 2-methylprop-2-enoate
CID 157080818
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
ethyl 2-(ethoxymethoxy)prop-2-enoate
CID 12870084
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate
CID 175460063

Frequently Asked Questions

What is the IUPAC name of 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate (CID 166033787) is 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate is C=C(CC(=O)OCOC(=O)CC(=O)OCOC(=O)CC(=O)OCOCC)C(=O)OCOC(=O)CC(=C)C(=O)OCOC(=O)CC(=O)OCOC(=O)CC(=O)OC.
What is the InChIKey of 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate?
The InChIKey is PVXVUCVWXSVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O25/c1-5-45-12-46-24(36)9-25(37)51-15-52-27(39)10-26(38)49-13-47-21(33)6-18(2)30(42)55-16-53-22(34)7-19(3)31(43)56-17-54-29(41)11-28(40)50-14-48-23(35)8-20(32)44-4/h2-3,5-17H2,1,4H3.
What are the key properties of 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate?
4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate has a molecular weight of 808.60 g/mol, XLogP of -1.63, 27 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate is sourced from PubChem (CID 166033787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).