1-hydroxydocosyl 2-methylprop-2-enoate

C26H50O3 — CID 140734527

IUPAC1-hydroxydocosyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)29-26(28)24(2)3/h25,27H,2,4-23H2,1,3H3
InChIKeyLULDIXXHARRXQU-UHFFFAOYSA-N
MW410.68 g/mol
LogP8.25
Rot. Bonds22

About 1-hydroxydocosyl 2-methylprop-2-enoate

1-hydroxydocosyl 2-methylprop-2-enoate (PubChem CID 140734527) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is 1-hydroxydocosyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-hydroxydocosyl 2-methylprop-2-enoate
PubChem CID140734527
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Name1-hydroxydocosyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)29-26(28)24(2)3/h25,27H,2,4-23H2,1,3H3
InChIKeyLULDIXXHARRXQU-UHFFFAOYSA-N
XLogP8.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
CID 175051350
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxytetradecyl acetate
CID 6365614
decan-4-yl 2-methylprop-2-enoate
CID 22149421
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
bis(1-hydroxydodecyl) carbonate
CID 141306739
(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
CID 87399518
1-(dimethylamino)dodecyl 2-methylprop-2-enoate
CID 19020929

Frequently Asked Questions

What is the IUPAC name of 1-hydroxydocosyl 2-methylprop-2-enoate?
The IUPAC name of 1-hydroxydocosyl 2-methylprop-2-enoate (CID 140734527) is 1-hydroxydocosyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-hydroxydocosyl 2-methylprop-2-enoate?
The canonical SMILES for 1-hydroxydocosyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-hydroxydocosyl 2-methylprop-2-enoate?
The InChIKey is LULDIXXHARRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)29-26(28)24(2)3/h25,27H,2,4-23H2,1,3H3.
What are the key properties of 1-hydroxydocosyl 2-methylprop-2-enoate?
1-hydroxydocosyl 2-methylprop-2-enoate has a molecular weight of 410.68 g/mol, XLogP of 8.25, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxydocosyl 2-methylprop-2-enoate is sourced from PubChem (CID 140734527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).