butyl 12-hydroxy-2-phenyloctadecanoate

C28H48O3 — CID 139643450

IUPACbutyl 12-hydroxy-2-phenyloctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCC(C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C28H48O3/c1-3-5-7-16-21-26(29)22-17-11-9-8-10-12-18-23-27(25-19-14-13-15-20-25)28(30)31-24-6-4-2/h13-15,19-20,26-27,29H,3-12,16-18,21-24H2,1-2H3
InChIKeyJDWMXLDDJWNFNO-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.96
Rot. Bonds20

About butyl 12-hydroxy-2-phenyloctadecanoate

butyl 12-hydroxy-2-phenyloctadecanoate (PubChem CID 139643450) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is butyl 12-hydroxy-2-phenyloctadecanoate.

Molecular Properties

Compound Namebutyl 12-hydroxy-2-phenyloctadecanoate
PubChem CID139643450
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Namebutyl 12-hydroxy-2-phenyloctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCC(C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C28H48O3/c1-3-5-7-16-21-26(29)22-17-11-9-8-10-12-18-23-27(25-19-14-13-15-20-25)28(30)31-24-6-4-2/h13-15,19-20,26-27,29H,3-12,16-18,21-24H2,1-2H3
InChIKeyJDWMXLDDJWNFNO-UHFFFAOYSA-N
XLogP7.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.96
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

butyl 2-phenyltetradecanoate
CID 70564720
heptyl 2-phenylhexanoate
CID 67351180
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
methyl 2-phenylheptanoate
CID 143443478
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
benzyl 2-phenylheptanoate
CID 175026183
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511

Frequently Asked Questions

What is the IUPAC name of butyl 12-hydroxy-2-phenyloctadecanoate?
The IUPAC name of butyl 12-hydroxy-2-phenyloctadecanoate (CID 139643450) is butyl 12-hydroxy-2-phenyloctadecanoate.
What is the SMILES notation for butyl 12-hydroxy-2-phenyloctadecanoate?
The canonical SMILES for butyl 12-hydroxy-2-phenyloctadecanoate is CCCCCCC(O)CCCCCCCCCC(C(=O)OCCCC)c1ccccc1.
What is the InChIKey of butyl 12-hydroxy-2-phenyloctadecanoate?
The InChIKey is JDWMXLDDJWNFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-3-5-7-16-21-26(29)22-17-11-9-8-10-12-18-23-27(25-19-14-13-15-20-25)28(30)31-24-6-4-2/h13-15,19-20,26-27,29H,3-12,16-18,21-24H2,1-2H3.
What are the key properties of butyl 12-hydroxy-2-phenyloctadecanoate?
butyl 12-hydroxy-2-phenyloctadecanoate has a molecular weight of 432.69 g/mol, XLogP of 7.96, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 12-hydroxy-2-phenyloctadecanoate is sourced from PubChem (CID 139643450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).