benzyl (3R)-3-hydroxypent-4-enoate

C12H14O3 — CID 101049169

IUPACbenzyl (3R)-3-hydroxypent-4-enoate
SMILESC=C[C@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h2-7,11,13H,1,8-9H2/t11-/m0/s1
InChIKeyQTJDTLINBPPYKW-NSHDSACASA-N
MW206.24 g/mol
LogP1.67
Rot. Bonds5

About benzyl (3R)-3-hydroxypent-4-enoate

benzyl (3R)-3-hydroxypent-4-enoate (PubChem CID 101049169) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is benzyl (3R)-3-hydroxypent-4-enoate.

Molecular Properties

Compound Namebenzyl (3R)-3-hydroxypent-4-enoate
PubChem CID101049169
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namebenzyl (3R)-3-hydroxypent-4-enoate
SMILESC=C[C@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h2-7,11,13H,1,8-9H2/t11-/m0/s1
InChIKeyQTJDTLINBPPYKW-NSHDSACASA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl but-3-enoate
CID 11019385
benzyl 3-hydroxybutanoate
CID 562226
benzyl but-3-enoate;1-phenylprop-2-en-1-ol
CID 68773342
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-hydroxypent-4-enoate?
The IUPAC name of benzyl (3R)-3-hydroxypent-4-enoate (CID 101049169) is benzyl (3R)-3-hydroxypent-4-enoate.
What is the SMILES notation for benzyl (3R)-3-hydroxypent-4-enoate?
The canonical SMILES for benzyl (3R)-3-hydroxypent-4-enoate is C=C[C@H](O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-hydroxypent-4-enoate?
The InChIKey is QTJDTLINBPPYKW-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O3/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h2-7,11,13H,1,8-9H2/t11-/m0/s1.
What are the key properties of benzyl (3R)-3-hydroxypent-4-enoate?
benzyl (3R)-3-hydroxypent-4-enoate has a molecular weight of 206.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-hydroxypent-4-enoate is sourced from PubChem (CID 101049169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).