octadecyl 2-hydroxybut-2-enoate

C22H42O3 — CID 141498457

IUPACoctadecyl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24)21(23)4-2/h4,23H,3,5-20H2,1-2H3
InChIKeyDESGRJVZAOYECF-UHFFFAOYSA-N
MW354.58 g/mol
LogP7.25
Rot. Bonds18

About octadecyl 2-hydroxybut-2-enoate

octadecyl 2-hydroxybut-2-enoate (PubChem CID 141498457) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is octadecyl 2-hydroxybut-2-enoate.

Molecular Properties

Compound Nameoctadecyl 2-hydroxybut-2-enoate
PubChem CID141498457
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Nameoctadecyl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24)21(23)4-2/h4,23H,3,5-20H2,1-2H3
InChIKeyDESGRJVZAOYECF-UHFFFAOYSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

3-[hydroxy(octadecoxy)phosphoryl]oxypropyl 2-hydroxybut-2-enoate
CID 173402581
undecyl (E)-2-methylbut-2-enoate
CID 91701896
sodium 3-(2-hydroxybut-2-enoyloxy)propyl octadecyl phosphate
CID 173402580
ditridecyl oxalate
CID 18377796
hexyl 2-aminobut-2-enoate
CID 141223654
decyl (E)-2-ethylbut-2-enoate
CID 164546681
dodecyl 2-aminobut-2-enoate
CID 154120313
dipentyl 2-ethylidenepropanedioate
CID 151511130
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253
heptyl 2-ethylidenepentanoate
CID 175046581
octadecyl 2-ethylideneicosanoate
CID 174753193
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-hydroxybut-2-enoate?
The IUPAC name of octadecyl 2-hydroxybut-2-enoate (CID 141498457) is octadecyl 2-hydroxybut-2-enoate.
What is the SMILES notation for octadecyl 2-hydroxybut-2-enoate?
The canonical SMILES for octadecyl 2-hydroxybut-2-enoate is CC=C(O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-hydroxybut-2-enoate?
The InChIKey is DESGRJVZAOYECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24)21(23)4-2/h4,23H,3,5-20H2,1-2H3.
What are the key properties of octadecyl 2-hydroxybut-2-enoate?
octadecyl 2-hydroxybut-2-enoate has a molecular weight of 354.58 g/mol, XLogP of 7.25, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-hydroxybut-2-enoate is sourced from PubChem (CID 141498457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).