tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate

C25H42O3 — CID 15617409

IUPACtert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate
SMILESCCCCCCCCCCCCc1ccccc1C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H42O3/c1-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19-22(21)23(26)20-24(27)28-25(2,3)4/h15-16,18-19,23,26H,5-14,17,20H2,1-4H3
InChIKeyOOACYMHHMQUBSD-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.92
Rot. Bonds14

About tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate

tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate (PubChem CID 15617409) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate
PubChem CID15617409
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Nametert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate
SMILESCCCCCCCCCCCCc1ccccc1C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H42O3/c1-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19-22(21)23(26)20-24(27)28-25(2,3)4/h15-16,18-19,23,26H,5-14,17,20H2,1-4H3
InChIKeyOOACYMHHMQUBSD-UHFFFAOYSA-N
XLogP6.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.92
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

tert-butyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54421954
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
(2-hexylphenyl) propanoate
CID 173224312
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
CID 175501209
CID 175501209
methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
CID 15617465
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
1-(2-pentylphenyl)prop-2-en-1-ol
CID 68650021
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate?
The IUPAC name of tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate (CID 15617409) is tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate is CCCCCCCCCCCCc1ccccc1C(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate?
The InChIKey is OOACYMHHMQUBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19-22(21)23(26)20-24(27)28-25(2,3)4/h15-16,18-19,23,26H,5-14,17,20H2,1-4H3.
What are the key properties of tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate?
tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate has a molecular weight of 390.61 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 15617409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).