3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate

C17H26O3 — CID 129318305

IUPAC3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCC(C)O)cc1
InChIInChI=1S/C17H26O3/c1-12(2)11-15-5-7-16(8-6-15)14(4)17(19)20-10-9-13(3)18/h5-8,12-14,18H,9-11H2,1-4H3
InChIKeyQLLGBNNXGCPAPI-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.30
Rot. Bonds7

About 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate

3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 129318305) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID129318305
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCC(C)O)cc1
InChIInChI=1S/C17H26O3/c1-12(2)11-15-5-7-16(8-6-15)14(4)17(19)20-10-9-13(3)18/h5-8,12-14,18H,9-11H2,1-4H3
InChIKeyQLLGBNNXGCPAPI-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 169442364
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 129318305) is 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCCC(C)O)cc1.
What is the InChIKey of 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is QLLGBNNXGCPAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)11-15-5-7-16(8-6-15)14(4)17(19)20-10-9-13(3)18/h5-8,12-14,18H,9-11H2,1-4H3.
What are the key properties of 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate?
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 278.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 129318305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).