[2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

C30H38O11 — CID 134372702

IUPAC[2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(COCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H38O11/c1-8-23(7)37-20-30(21-40-27(34)12-5,22-41-28(35)13-6)17-36-16-29(15-14-24(31)9-2,18-38-25(32)10-3)19-39-26(33)11-4/h8-13H,1-7,14-22H2
InChIKeyFKGJUCODZRFJNU-UHFFFAOYSA-N
MW574.62 g/mol
LogP3.14
Rot. Bonds24

About [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

[2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (PubChem CID 134372702) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
PubChem CID134372702
Molecular FormulaC30H38O11
Molecular Weight574.62 g/mol
Exact Mass574.24
IUPAC Name[2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=C)OCC(COCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H38O11/c1-8-23(7)37-20-30(21-40-27(34)12-5,22-41-28(35)13-6)17-36-16-29(15-14-24(31)9-2,18-38-25(32)10-3)19-39-26(33)11-4/h8-13H,1-7,14-22H2
InChIKeyFKGJUCODZRFJNU-UHFFFAOYSA-N
XLogP3.14
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The IUPAC name of [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (CID 134372702) is [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The canonical SMILES for [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is C=CC(=C)OCC(COCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The InChIKey is FKGJUCODZRFJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O11/c1-8-23(7)37-20-30(21-40-27(34)12-5,22-41-28(35)13-6)17-36-16-29(15-14-24(31)9-2,18-38-25(32)10-3)19-39-26(33)11-4/h8-13H,1-7,14-22H2.
What are the key properties of [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
[2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate has a molecular weight of 574.62 g/mol, XLogP of 3.14, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(buta-1,3-dien-2-yloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 134372702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).