1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate

C28H42O12 — CID 58027876

IUPAC1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate
SMILESC=CC(=O)OCCCCCC(=O)OCC(C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCC(=O)OC
InChIInChI=1S/C28H42O12/c1-5-22(29)36-17-11-7-9-13-25(32)38-19-28(3,21-40-27(34)16-15-24(31)35-4)20-39-26(33)14-10-8-12-18-37-23(30)6-2/h5-6H,1-2,7-21H2,3-4H3
InChIKeyYYHGALWIHOIJBY-UHFFFAOYSA-N
MW570.63 g/mol
LogP3.15
Rot. Bonds23

About 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate

1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate (PubChem CID 58027876) has the molecular formula C28H42O12 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate
PubChem CID58027876
Molecular FormulaC28H42O12
Molecular Weight570.63 g/mol
Exact Mass570.27
IUPAC Name1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate
SMILESC=CC(=O)OCCCCCC(=O)OCC(C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCC(=O)OC
InChIInChI=1S/C28H42O12/c1-5-22(29)36-17-11-7-9-13-25(32)38-19-28(3,21-40-27(34)16-15-24(31)35-4)20-39-26(33)14-10-8-12-18-37-23(30)6-2/h5-6H,1-2,7-21H2,3-4H3
InChIKeyYYHGALWIHOIJBY-UHFFFAOYSA-N
XLogP3.15
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate (CID 58027876) is 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate is C=CC(=O)OCCCCCC(=O)OCC(C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate?
The InChIKey is YYHGALWIHOIJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O12/c1-5-22(29)36-17-11-7-9-13-25(32)38-19-28(3,21-40-27(34)16-15-24(31)35-4)20-39-26(33)14-10-8-12-18-37-23(30)6-2/h5-6H,1-2,7-21H2,3-4H3.
What are the key properties of 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate?
1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate has a molecular weight of 570.63 g/mol, XLogP of 3.15, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-methyl-3-(6-prop-2-enoyloxyhexanoyloxy)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propyl] butanedioate is sourced from PubChem (CID 58027876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).