benzyl but-3-enoate;1-phenylprop-2-en-1-ol

C20H22O3 — CID 68773342

IUPACbenzyl but-3-enoate;1-phenylprop-2-en-1-ol
SMILESC=CC(O)c1ccccc1.C=CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C9H10O/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-2-9(10)8-6-4-3-5-7-8/h2-5,7-8H,1,6,9H2;2-7,9-10H,1H2
InChIKeyKJBNPYPDROHIGG-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.21
Rot. Bonds6

About benzyl but-3-enoate;1-phenylprop-2-en-1-ol

benzyl but-3-enoate;1-phenylprop-2-en-1-ol (PubChem CID 68773342) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is benzyl but-3-enoate;1-phenylprop-2-en-1-ol.

Molecular Properties

Compound Namebenzyl but-3-enoate;1-phenylprop-2-en-1-ol
PubChem CID68773342
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namebenzyl but-3-enoate;1-phenylprop-2-en-1-ol
SMILESC=CC(O)c1ccccc1.C=CCC(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C9H10O/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-2-9(10)8-6-4-3-5-7-8/h2-5,7-8H,1,6,9H2;2-7,9-10H,1H2
InChIKeyKJBNPYPDROHIGG-UHFFFAOYSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.21
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 but-3-enoate
CID 11019385
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzene;1-phenylprop-2-en-1-ol
CID 174884403
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl (3E)-hexa-3,5-dienoate
CID 101344578
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
dibenzyl 3-hydroxypentanedioate
CID 23067924
(3-oxo-1-phenyl-3-phenylmethoxypropyl)boronic acid
CID 53255334
benzyl (3S)-5-amino-5-oxo-3-phenylpentanoate
CID 2250347
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144

Frequently Asked Questions

What is the IUPAC name of benzyl but-3-enoate;1-phenylprop-2-en-1-ol?
The IUPAC name of benzyl but-3-enoate;1-phenylprop-2-en-1-ol (CID 68773342) is benzyl but-3-enoate;1-phenylprop-2-en-1-ol.
What is the SMILES notation for benzyl but-3-enoate;1-phenylprop-2-en-1-ol?
The canonical SMILES for benzyl but-3-enoate;1-phenylprop-2-en-1-ol is C=CC(O)c1ccccc1.C=CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl but-3-enoate;1-phenylprop-2-en-1-ol?
The InChIKey is KJBNPYPDROHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C9H10O/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-2-9(10)8-6-4-3-5-7-8/h2-5,7-8H,1,6,9H2;2-7,9-10H,1H2.
What are the key properties of benzyl but-3-enoate;1-phenylprop-2-en-1-ol?
benzyl but-3-enoate;1-phenylprop-2-en-1-ol has a molecular weight of 310.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl but-3-enoate;1-phenylprop-2-en-1-ol is sourced from PubChem (CID 68773342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).