1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate

C24H38O10 — CID 18338408

IUPAC1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate
SMILESC=C(C)C(=O)OCC(C)COCCOCC(COC(=O)C(=C)C)OC(=O)CCCCC(=O)OC
InChIInChI=1S/C24H38O10/c1-17(2)23(27)32-14-19(5)13-30-11-12-31-15-20(16-33-24(28)18(3)4)34-22(26)10-8-7-9-21(25)29-6/h19-20H,1,3,7-16H2,2,4-6H3
InChIKeyQKNKJUQGPGMJOM-UHFFFAOYSA-N
MW486.56 g/mol
LogP2.54
Rot. Bonds19

About 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate

1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate (PubChem CID 18338408) has the molecular formula C24H38O10 and a molecular weight of 486.56 g/mol. Its IUPAC name is 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate
PubChem CID18338408
Molecular FormulaC24H38O10
Molecular Weight486.56 g/mol
Exact Mass486.25
IUPAC Name1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate
SMILESC=C(C)C(=O)OCC(C)COCCOCC(COC(=O)C(=C)C)OC(=O)CCCCC(=O)OC
InChIInChI=1S/C24H38O10/c1-17(2)23(27)32-14-19(5)13-30-11-12-31-15-20(16-33-24(28)18(3)4)34-22(26)10-8-7-9-21(25)29-6/h19-20H,1,3,7-16H2,2,4-6H3
InChIKeyQKNKJUQGPGMJOM-UHFFFAOYSA-N
XLogP2.54
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268
[3-[2-(2-methoxyethoxy)ethoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 118670056
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
CID 87224294
[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 134215310
2,3-di(dodecanoyloxy)propyl dodecanoate;2-methylprop-2-enoic acid
CID 161430594
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
butyl 2-methylprop-2-enoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 7-(2-methylprop-2-enoyloxy)heptanoate;[1-ethoxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] pentanoate;tricyclo[5.2.1.02,6]decane
CID 158132310
2-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]butoxy]ethyl 2-methylprop-2-enoate
CID 87574395

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate?
The IUPAC name of 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate (CID 18338408) is 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate?
The canonical SMILES for 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate is C=C(C)C(=O)OCC(C)COCCOCC(COC(=O)C(=C)C)OC(=O)CCCCC(=O)OC.
What is the InChIKey of 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate?
The InChIKey is QKNKJUQGPGMJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O10/c1-17(2)23(27)32-14-19(5)13-30-11-12-31-15-20(16-33-24(28)18(3)4)34-22(26)10-8-7-9-21(25)29-6/h19-20H,1,3,7-16H2,2,4-6H3.
What are the key properties of 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate?
1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate has a molecular weight of 486.56 g/mol, XLogP of 2.54, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate is sourced from PubChem (CID 18338408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).