(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one

C21H34O2Si — CID 89308255

IUPAC(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(CCO[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C21H34O2Si/c1-16(2)24(17(3)4,18(5)6)23-14-13-21-10-8-9-20(15-21)12-11-19(7)22/h8-12,15-18H,13-14H2,1-7H3/b12-11+
InChIKeyBDJDPJSVNFMKLB-VAWYXSNFSA-N
MW346.59 g/mol
LogP6.02
Rot. Bonds9

About (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one

(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one (PubChem CID 89308255) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one
PubChem CID89308255
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(CCO[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C21H34O2Si/c1-16(2)24(17(3)4,18(5)6)23-14-13-21-10-8-9-20(15-21)12-11-19(7)22/h8-12,15-18H,13-14H2,1-7H3/b12-11+
InChIKeyBDJDPJSVNFMKLB-VAWYXSNFSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one
CID 89339994
N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]prop-2-enamide
CID 175041605
(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
CID 174429672
tri(propan-2-yl)silyl (E)-3-phenylprop-2-enoate
CID 11174213
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
tri(propan-2-yl)silyl 3-[3-tri(propan-2-yl)silyloxyphenyl]prop-2-enoate
CID 155661267

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one (CID 89308255) is (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1cccc(CCO[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one?
The InChIKey is BDJDPJSVNFMKLB-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-16(2)24(17(3)4,18(5)6)23-14-13-21-10-8-9-20(15-21)12-11-19(7)22/h8-12,15-18H,13-14H2,1-7H3/b12-11+.
What are the key properties of (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one?
(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one has a molecular weight of 346.59 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 89308255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).