tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate

C19H28O4 — CID 101084653

IUPACtert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate
SMILESCC(C)[C@@H](O)C[C@H](O/C=C/C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H28O4/c1-14(2)16(20)13-17(15-9-7-6-8-10-15)22-12-11-18(21)23-19(3,4)5/h6-12,14,16-17,20H,13H2,1-5H3/b12-11+/t16-,17-/m0/s1
InChIKeyCSIFJBGJXZMMFZ-YFXCHKOLSA-N
MW320.43 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate

tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate (PubChem CID 101084653) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate
PubChem CID101084653
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nametert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate
SMILESCC(C)[C@@H](O)C[C@H](O/C=C/C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H28O4/c1-14(2)16(20)13-17(15-9-7-6-8-10-15)22-12-11-18(21)23-19(3,4)5/h6-12,14,16-17,20H,13H2,1-5H3/b12-11+/t16-,17-/m0/s1
InChIKeyCSIFJBGJXZMMFZ-YFXCHKOLSA-N
XLogP4.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
CID 101103473
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl [(Z,4R)-4-hydroxy-4-phenylbut-2-enyl] carbonate
CID 11369081

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate (CID 101084653) is tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate is CC(C)[C@@H](O)C[C@H](O/C=C/C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate?
The InChIKey is CSIFJBGJXZMMFZ-YFXCHKOLSA-N. The full InChI is InChI=1S/C19H28O4/c1-14(2)16(20)13-17(15-9-7-6-8-10-15)22-12-11-18(21)23-19(3,4)5/h6-12,14,16-17,20H,13H2,1-5H3/b12-11+/t16-,17-/m0/s1.
What are the key properties of tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate?
tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate is sourced from PubChem (CID 101084653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).