4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate

C18H26O11 — CID 154375358

IUPAC4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCOCCOCCOCCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H26O11/c1-23-15(19)3-5-17(21)28-13-11-26-9-7-25-8-10-27-12-14-29-18(22)6-4-16(20)24-2/h3-6H,7-14H2,1-2H3/b5-3+,6-4?
InChIKeyXBRIIHOHDRTZMQ-UHMKDZKBSA-N
MW418.40 g/mol
LogP-0.42
Rot. Bonds16

About 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate

4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate (PubChem CID 154375358) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate
PubChem CID154375358
Molecular FormulaC18H26O11
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCOCCOCCOCCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C18H26O11/c1-23-15(19)3-5-17(21)28-13-11-26-9-7-25-8-10-27-12-14-29-18(22)6-4-16(20)24-2/h3-6H,7-14H2,1-2H3/b5-3+,6-4?
InChIKeyXBRIIHOHDRTZMQ-UHMKDZKBSA-N
XLogP-0.42
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 638144
CID 638144
CID 5271566
CID 5271566
CID 5271569
CID 5271569
CID 5271570
CID 5271570
CID 28803
CID 28803
CID 81766
CID 81766
CID 62414
CID 62414
CID 5357078
CID 5357078
CID 5369190
CID 5369190
CID 23711
CID 23711
CID 5271567
CID 5271567
CID 5373437
CID 5373437

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate (CID 154375358) is 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCOCCOCCOCCOC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate?
The InChIKey is XBRIIHOHDRTZMQ-UHMKDZKBSA-N. The full InChI is InChI=1S/C18H26O11/c1-23-15(19)3-5-17(21)28-13-11-26-9-7-25-8-10-27-12-14-29-18(22)6-4-16(20)24-2/h3-6H,7-14H2,1-2H3/b5-3+,6-4?.
What are the key properties of 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate?
4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate has a molecular weight of 418.40 g/mol, XLogP of -0.42, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 154375358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).