but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate

C17H24O2 — CID 175830731

IUPACbut-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESC=CCCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H24O2/c1-5-6-11-19-17(18)14(4)16-9-7-15(8-10-16)12-13(2)3/h5,7-10,13-14H,1,6,11-12H2,2-4H3/t14-/m1/s1
InChIKeyOZTVIHLPBJDAFA-CQSZACIVSA-N
MW260.38 g/mol
LogP4.11
Rot. Bonds7

About but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate

but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 175830731) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namebut-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID175830731
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namebut-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESC=CCCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H24O2/c1-5-6-11-19-17(18)14(4)16-9-7-15(8-10-16)12-13(2)3/h5,7-10,13-14H,1,6,11-12H2,2-4H3/t14-/m1/s1
InChIKeyOZTVIHLPBJDAFA-CQSZACIVSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
2-undec-10-enyltridec-12-enyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 68518138
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
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
1-[bis(prop-2-enyl)amino]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
CID 90388689
(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 but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 175830731) is but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate is C=CCCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is OZTVIHLPBJDAFA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-6-11-19-17(18)14(4)16-9-7-15(8-10-16)12-13(2)3/h5,7-10,13-14H,1,6,11-12H2,2-4H3/t14-/m1/s1.
What are the key properties of but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 260.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 175830731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).