3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate

C19H30O3 — CID 165416683

IUPAC3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCC(C)c1cc(C(C)C)c(C(=O)OCCCO)c(C(C)C)c1
InChIInChI=1S/C19H30O3/c1-12(2)15-10-16(13(3)4)18(17(11-15)14(5)6)19(21)22-9-7-8-20/h10-14,20H,7-9H2,1-6H3
InChIKeyMFUBTEIWQNSQRY-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.60
Rot. Bonds7

About 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate

3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 165416683) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate
PubChem CID165416683
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCC(C)c1cc(C(C)C)c(C(=O)OCCCO)c(C(C)C)c1
InChIInChI=1S/C19H30O3/c1-12(2)15-10-16(13(3)4)18(17(11-15)14(5)6)19(21)22-9-7-8-20/h10-14,20H,7-9H2,1-6H3
InChIKeyMFUBTEIWQNSQRY-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.60
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-hydroxy-2-phenylethyl) 2,4,6-tri(propan-2-yl)benzoate
CID 25271023
[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
CID 25266136
butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate
CID 141499809
3-hydroxypropyl cyclobutadienecarboxylate
CID 58916387
[5-oxo-5-[2,4,6-tri(propan-2-yl)phenyl]pentyl]phosphanide
CID 141022839
dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
CID 19817771
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 25053718
lithium;2-methanidylpropane;phosphanyl-[2,4,6-tri(propan-2-yl)phenyl]methanone
CID 174463953
4-[2,4,6-tri(propan-2-yl)phenyl]but-3-enamide
CID 170798906
3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
CID 71193897
2-[2-amino-4,6-di(propan-2-yl)phenyl]ethanol
CID 146198081

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate (CID 165416683) is 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate is CC(C)c1cc(C(C)C)c(C(=O)OCCCO)c(C(C)C)c1.
What is the InChIKey of 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is MFUBTEIWQNSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(2)15-10-16(13(3)4)18(17(11-15)14(5)6)19(21)22-9-7-8-20/h10-14,20H,7-9H2,1-6H3.
What are the key properties of 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate?
3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 306.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 165416683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).