1-hydroxyoctadecyl 3-methylbut-2-enoate

C23H44O3 — CID 141226379

IUPAC1-hydroxyoctadecyl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCCCCCCC(O)OC(=O)C=C(C)C
InChIInChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)26-23(25)20-21(2)3/h20,22,24H,4-19H2,1-3H3
InChIKeyYVFWQNQODBWGGE-UHFFFAOYSA-N
MW368.60 g/mol
LogP7.08
Rot. Bonds18

About 1-hydroxyoctadecyl 3-methylbut-2-enoate

1-hydroxyoctadecyl 3-methylbut-2-enoate (PubChem CID 141226379) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is 1-hydroxyoctadecyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name1-hydroxyoctadecyl 3-methylbut-2-enoate
PubChem CID141226379
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name1-hydroxyoctadecyl 3-methylbut-2-enoate
SMILESCCCCCCCCCCCCCCCCCC(O)OC(=O)C=C(C)C
InChIInChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)26-23(25)20-21(2)3/h20,22,24H,4-19H2,1-3H3
InChIKeyYVFWQNQODBWGGE-UHFFFAOYSA-N
XLogP7.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 57.08
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

hexadecan-4-yl 3-methylbut-2-enoate
CID 558170
1-hydroxyoctyl prop-2-enoate
CID 22340227
1-hydroxytetradecyl acetate
CID 6365614
bis(1-hydroxydodecyl) carbonate
CID 141306739
(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
CID 141323242
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1-hydroxyoctyl formate
CID 54104225
(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate
CID 140993804
1-acetyloxytetradecyl acetate
CID 88785738
1-hydroxyoctadec-9-enyl 2-(methylamino)acetate
CID 91364460

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctadecyl 3-methylbut-2-enoate?
The IUPAC name of 1-hydroxyoctadecyl 3-methylbut-2-enoate (CID 141226379) is 1-hydroxyoctadecyl 3-methylbut-2-enoate.
What is the SMILES notation for 1-hydroxyoctadecyl 3-methylbut-2-enoate?
The canonical SMILES for 1-hydroxyoctadecyl 3-methylbut-2-enoate is CCCCCCCCCCCCCCCCCC(O)OC(=O)C=C(C)C.
What is the InChIKey of 1-hydroxyoctadecyl 3-methylbut-2-enoate?
The InChIKey is YVFWQNQODBWGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)26-23(25)20-21(2)3/h20,22,24H,4-19H2,1-3H3.
What are the key properties of 1-hydroxyoctadecyl 3-methylbut-2-enoate?
1-hydroxyoctadecyl 3-methylbut-2-enoate has a molecular weight of 368.60 g/mol, XLogP of 7.08, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctadecyl 3-methylbut-2-enoate is sourced from PubChem (CID 141226379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).