[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate

C16H22O3 — CID 174870803

IUPAC[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)Cc1ccc(CCC)cc1
InChIInChI=1S/C16H22O3/c1-3-5-13-7-9-14(10-8-13)11-15(17)12-19-16(18)6-4-2/h4,6-10,15,17H,3,5,11-12H2,1-2H3
InChIKeyBZOLEDXJBIPCHC-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.66
Rot. Bonds7

About [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate

[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate (PubChem CID 174870803) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate
PubChem CID174870803
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)Cc1ccc(CCC)cc1
InChIInChI=1S/C16H22O3/c1-3-5-13-7-9-14(10-8-13)11-15(17)12-19-16(18)6-4-2/h4,6-10,15,17H,3,5,11-12H2,1-2H3
InChIKeyBZOLEDXJBIPCHC-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate
CID 141331672
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 141091325
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469584
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
2-phenylethyl (E)-but-2-enoate
CID 5354304
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
CID 91152074
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate?
The IUPAC name of [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate (CID 174870803) is [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate?
The canonical SMILES for [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate is CC=CC(=O)OCC(O)Cc1ccc(CCC)cc1.
What is the InChIKey of [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate?
The InChIKey is BZOLEDXJBIPCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-13-7-9-14(10-8-13)11-15(17)12-19-16(18)6-4-2/h4,6-10,15,17H,3,5,11-12H2,1-2H3.
What are the key properties of [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate?
[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate is sourced from PubChem (CID 174870803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).