1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate

C29H54O4 — CID 139616268

IUPAC1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(30)33-27(4)25-32-29(31)26(2)3/h27H,2,5-25H2,1,3-4H3
InChIKeyQLNMUILEFVFDDQ-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.86
Rot. Bonds24

About 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate

1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate (PubChem CID 139616268) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
PubChem CID139616268
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(30)33-27(4)25-32-29(31)26(2)3/h27H,2,5-25H2,1,3-4H3
InChIKeyQLNMUILEFVFDDQ-UHFFFAOYSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-acetyloxypropan-2-yl decanoate
CID 150997925
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 157064123
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
dibutyl-[2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanium
CID 58779963
2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate (CID 139616268) is 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate is C=C(C)C(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate?
The InChIKey is QLNMUILEFVFDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(30)33-27(4)25-32-29(31)26(2)3/h27H,2,5-25H2,1,3-4H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate?
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate has a molecular weight of 466.75 g/mol, XLogP of 8.86, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate is sourced from PubChem (CID 139616268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).