tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate

C21H32O4 — CID 132937386

IUPACtert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate
SMILESCCCCC(COC)c1cccc(OC)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O4/c1-7-8-10-16(15-23-5)17-11-9-12-19(24-6)18(17)13-14-20(22)25-21(2,3)4/h9,11-14,16H,7-8,10,15H2,1-6H3/b14-13+
InChIKeyDICNMDBVMYHIRH-BUHFOSPRSA-N
MW348.48 g/mol
LogP4.97
Rot. Bonds9

About tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate

tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate (PubChem CID 132937386) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate
PubChem CID132937386
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Nametert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate
SMILESCCCCC(COC)c1cccc(OC)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O4/c1-7-8-10-16(15-23-5)17-11-9-12-19(24-6)18(17)13-14-20(22)25-21(2,3)4/h9,11-14,16H,7-8,10,15H2,1-6H3/b14-13+
InChIKeyDICNMDBVMYHIRH-BUHFOSPRSA-N
XLogP4.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-(2-butan-2-yl-6-methoxyphenyl)prop-2-enoate
CID 132937378
tert-butyl (E)-3-(2-methoxy-6-propan-2-yloxyphenyl)prop-2-enoate
CID 169432227
tert-butyl (E)-3-[2-(3-cyanopropyl)-6-methoxyphenyl]prop-2-enoate
CID 162420498
tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
CID 169432229
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
CID 123516226
ethyl (E)-3-[2-methoxy-6-[(1R)-1-(oxetan-2-yloxy)ethyl]phenyl]prop-2-enoate
CID 149314492
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
2-(2-methoxyphenyl)hexan-1-amine
CID 84753039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate (CID 132937386) is tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate is CCCCC(COC)c1cccc(OC)c1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate?
The InChIKey is DICNMDBVMYHIRH-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H32O4/c1-7-8-10-16(15-23-5)17-11-9-12-19(24-6)18(17)13-14-20(22)25-21(2,3)4/h9,11-14,16H,7-8,10,15H2,1-6H3/b14-13+.
What are the key properties of tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate?
tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-methoxy-6-(1-methoxyhexan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 132937386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).