benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate

C20H22O3 — CID 146168764

IUPACbenzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate
SMILESCC/C=C\[C@@H](C(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C20H22O3/c1-2-3-14-18(19(21)17-12-8-5-9-13-17)20(22)23-15-16-10-6-4-7-11-16/h3-14,18-19,21H,2,15H2,1H3/b14-3-/t18-,19+/m1/s1
InChIKeyDNXHPWGYGZSRTL-JKDMTXTJSA-N
MW310.39 g/mol
LogP4.05
Rot. Bonds7

About benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate

benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate (PubChem CID 146168764) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate.

Molecular Properties

Compound Namebenzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate
PubChem CID146168764
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namebenzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate
SMILESCC/C=C\[C@@H](C(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C20H22O3/c1-2-3-14-18(19(21)17-12-8-5-9-13-17)20(22)23-15-16-10-6-4-7-11-16/h3-14,18-19,21H,2,15H2,1H3/b14-3-/t18-,19+/m1/s1
InChIKeyDNXHPWGYGZSRTL-JKDMTXTJSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.05
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 (2R)-2-hydroxy-2-phenylacetate
CID 853755
ethyl 4,4-difluoro-2-[hydroxy(phenyl)methyl]but-3-enoate
CID 10890504
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2-amino-2-hydroxyacetate
CID 123342440
dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
CID 101238187
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
ethyl 3-(dimethylamino)-2-phenylhept-4-enoate
CID 154230488
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274

Frequently Asked Questions

What is the IUPAC name of benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate?
The IUPAC name of benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate (CID 146168764) is benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate.
What is the SMILES notation for benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate?
The canonical SMILES for benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate is CC/C=C\[C@@H](C(=O)OCc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate?
The InChIKey is DNXHPWGYGZSRTL-JKDMTXTJSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-3-14-18(19(21)17-12-8-5-9-13-17)20(22)23-15-16-10-6-4-7-11-16/h3-14,18-19,21H,2,15H2,1H3/b14-3-/t18-,19+/m1/s1.
What are the key properties of benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate?
benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate has a molecular weight of 310.39 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z,2R)-2-[(R)-hydroxy(phenyl)methyl]hex-3-enoate is sourced from PubChem (CID 146168764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).