2-hydroxybutyl 3-decylpentadecanoate

C29H58O3 — CID 87784521

IUPAC2-hydroxybutyl 3-decylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OCC(O)CC
InChIInChI=1S/C29H58O3/c1-4-7-9-11-13-15-16-18-20-22-24-27(25-29(31)32-26-28(30)6-3)23-21-19-17-14-12-10-8-5-2/h27-28,30H,4-26H2,1-3H3
InChIKeyKCFJSJCZVWYFRQ-UHFFFAOYSA-N
MW454.78 g/mol
LogP9.15
Rot. Bonds25

About 2-hydroxybutyl 3-decylpentadecanoate

2-hydroxybutyl 3-decylpentadecanoate (PubChem CID 87784521) has the molecular formula C29H58O3 and a molecular weight of 454.78 g/mol. Its IUPAC name is 2-hydroxybutyl 3-decylpentadecanoate.

Molecular Properties

Compound Name2-hydroxybutyl 3-decylpentadecanoate
PubChem CID87784521
Molecular FormulaC29H58O3
Molecular Weight454.78 g/mol
Exact Mass454.44
IUPAC Name2-hydroxybutyl 3-decylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OCC(O)CC
InChIInChI=1S/C29H58O3/c1-4-7-9-11-13-15-16-18-20-22-24-27(25-29(31)32-26-28(30)6-3)23-21-19-17-14-12-10-8-5-2/h27-28,30H,4-26H2,1-3H3
InChIKeyKCFJSJCZVWYFRQ-UHFFFAOYSA-N
XLogP9.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 59.15
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

2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
2-hydroxybutyl dodecanoate
CID 22965532
ethyl 3-butylnonanoate
CID 131636821
butyl 3-dodecylheptadecanoate
CID 23148765
bis(2-heptylundecyl) 2-hydroxybutanedioate
CID 88811976
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
2,3-dihydroxypropyl 11-hexyl-13-oxooctadecanoate
CID 18920771
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
2-hydroxynonyl octanoate
CID 141214570
2-ethyltridecyl propanoate
CID 172787512

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 3-decylpentadecanoate?
The IUPAC name of 2-hydroxybutyl 3-decylpentadecanoate (CID 87784521) is 2-hydroxybutyl 3-decylpentadecanoate.
What is the SMILES notation for 2-hydroxybutyl 3-decylpentadecanoate?
The canonical SMILES for 2-hydroxybutyl 3-decylpentadecanoate is CCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 3-decylpentadecanoate?
The InChIKey is KCFJSJCZVWYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O3/c1-4-7-9-11-13-15-16-18-20-22-24-27(25-29(31)32-26-28(30)6-3)23-21-19-17-14-12-10-8-5-2/h27-28,30H,4-26H2,1-3H3.
What are the key properties of 2-hydroxybutyl 3-decylpentadecanoate?
2-hydroxybutyl 3-decylpentadecanoate has a molecular weight of 454.78 g/mol, XLogP of 9.15, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 3-decylpentadecanoate is sourced from PubChem (CID 87784521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).