hexyl 2-ethyl-2-hydroxyoctadecanoate

C26H52O3 — CID 87284939

IUPAChexyl 2-ethyl-2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(CC)C(=O)OCCCCCC
InChIInChI=1S/C26H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-23-26(28,6-3)25(27)29-24-22-10-8-5-2/h28H,4-24H2,1-3H3
InChIKeyQJOJRMFZWOWLSN-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.12
Rot. Bonds22

About hexyl 2-ethyl-2-hydroxyoctadecanoate

hexyl 2-ethyl-2-hydroxyoctadecanoate (PubChem CID 87284939) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is hexyl 2-ethyl-2-hydroxyoctadecanoate.

Molecular Properties

Compound Namehexyl 2-ethyl-2-hydroxyoctadecanoate
PubChem CID87284939
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Namehexyl 2-ethyl-2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(CC)C(=O)OCCCCCC
InChIInChI=1S/C26H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-23-26(28,6-3)25(27)29-24-22-10-8-5-2/h28H,4-24H2,1-3H3
InChIKeyQJOJRMFZWOWLSN-UHFFFAOYSA-N
XLogP8.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
pentyl 2-ethyl-2-hydroxypentanoate
CID 174930483
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351

Frequently Asked Questions

What is the IUPAC name of hexyl 2-ethyl-2-hydroxyoctadecanoate?
The IUPAC name of hexyl 2-ethyl-2-hydroxyoctadecanoate (CID 87284939) is hexyl 2-ethyl-2-hydroxyoctadecanoate.
What is the SMILES notation for hexyl 2-ethyl-2-hydroxyoctadecanoate?
The canonical SMILES for hexyl 2-ethyl-2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)(CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-ethyl-2-hydroxyoctadecanoate?
The InChIKey is QJOJRMFZWOWLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-21-23-26(28,6-3)25(27)29-24-22-10-8-5-2/h28H,4-24H2,1-3H3.
What are the key properties of hexyl 2-ethyl-2-hydroxyoctadecanoate?
hexyl 2-ethyl-2-hydroxyoctadecanoate has a molecular weight of 412.70 g/mol, XLogP of 8.12, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-ethyl-2-hydroxyoctadecanoate is sourced from PubChem (CID 87284939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).