tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate

C29H50O3 — CID 174774629

IUPACtetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCC)c1
InChIInChI=1S/C29H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-23-32-28(31)21-19-25-18-20-27(30)26(24-25)29(3,4)22-6-2/h18,20,24,30H,5-17,19,21-23H2,1-4H3
InChIKeySBSFMLJJGPZXNC-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.65
Rot. Bonds19

About tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate

tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate (PubChem CID 174774629) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nametetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
PubChem CID174774629
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Nametetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCC)c1
InChIInChI=1S/C29H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-23-32-28(31)21-19-25-18-20-27(30)26(24-25)29(3,4)22-6-2/h18,20,24,30H,5-17,19,21-23H2,1-4H3
InChIKeySBSFMLJJGPZXNC-UHFFFAOYSA-N
XLogP8.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.65
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

decyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 175293539
octadecyl 3-[4-hydroxy-3-(2-methylhexan-2-yl)phenyl]propanoate
CID 174774624
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
[2-tert-butyl-4-(3-dodecoxy-3-oxopropyl)phenyl]-trihydroxyphosphanium
CID 67944630
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
10-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenyl]decyl 3-sulfanylpropanoate
CID 21438768
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate?
The IUPAC name of tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate (CID 174774629) is tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate.
What is the SMILES notation for tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate?
The canonical SMILES for tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate is CCCCCCCCCCCCCCOC(=O)CCc1ccc(O)c(C(C)(C)CCC)c1.
What is the InChIKey of tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate?
The InChIKey is SBSFMLJJGPZXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-23-32-28(31)21-19-25-18-20-27(30)26(24-25)29(3,4)22-6-2/h18,20,24,30H,5-17,19,21-23H2,1-4H3.
What are the key properties of tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate?
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate has a molecular weight of 446.72 g/mol, XLogP of 8.65, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate is sourced from PubChem (CID 174774629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).