undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate

C24H40O3 — CID 70465048

IUPACundecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C24H40O3/c1-4-5-6-7-8-9-10-11-12-20-27-23(26)14-13-19-24(2,3)21-15-17-22(25)18-16-21/h15-18,25H,4-14,19-20H2,1-3H3
InChIKeyLFXUCNGJDQLBTK-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.91
Rot. Bonds15

About undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate

undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate (PubChem CID 70465048) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate.

Molecular Properties

Compound Nameundecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
PubChem CID70465048
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Nameundecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(C)(C)c1ccc(O)cc1
InChIInChI=1S/C24H40O3/c1-4-5-6-7-8-9-10-11-12-20-27-23(26)14-13-19-24(2,3)21-15-17-22(25)18-16-21/h15-18,25H,4-14,19-20H2,1-3H3
InChIKeyLFXUCNGJDQLBTK-UHFFFAOYSA-N
XLogP6.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.91
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

hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 19865075
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929
6-(4-hydroxyphenyl)-6-methylheptan-2-one
CID 19865043
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919

Frequently Asked Questions

What is the IUPAC name of undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
The IUPAC name of undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate (CID 70465048) is undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate.
What is the SMILES notation for undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
The canonical SMILES for undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate is CCCCCCCCCCCOC(=O)CCCC(C)(C)c1ccc(O)cc1.
What is the InChIKey of undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
The InChIKey is LFXUCNGJDQLBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-5-6-7-8-9-10-11-12-20-27-23(26)14-13-19-24(2,3)21-15-17-22(25)18-16-21/h15-18,25H,4-14,19-20H2,1-3H3.
What are the key properties of undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate?
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate has a molecular weight of 376.58 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate is sourced from PubChem (CID 70465048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).