(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol

C16H25ClO2Si — CID 139710033

IUPAC(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol
SMILESCC(C)(C)[Si](C)(C)/C=C/C(O)COc1cccc(Cl)c1
InChIInChI=1S/C16H25ClO2Si/c1-16(2,3)20(4,5)10-9-14(18)12-19-15-8-6-7-13(17)11-15/h6-11,14,18H,12H2,1-5H3/b10-9+
InChIKeyNRRBZGOEANCABW-MDZDMXLPSA-N
MW312.91 g/mol
LogP4.68
Rot. Bonds5

About (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol

(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol (PubChem CID 139710033) has the molecular formula C16H25ClO2Si and a molecular weight of 312.91 g/mol. Its IUPAC name is (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol
PubChem CID139710033
Molecular FormulaC16H25ClO2Si
Molecular Weight312.91 g/mol
Exact Mass312.13
IUPAC Name(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol
SMILESCC(C)(C)[Si](C)(C)/C=C/C(O)COc1cccc(Cl)c1
InChIInChI=1S/C16H25ClO2Si/c1-16(2,3)20(4,5)10-9-14(18)12-19-15-8-6-7-13(17)11-15/h6-11,14,18H,12H2,1-5H3/b10-9+
InChIKeyNRRBZGOEANCABW-MDZDMXLPSA-N
XLogP4.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157221
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
1-(3-chlorophenoxy)pentan-2-ol
CID 105083098
2-(3-chlorophenoxy)-1-(3-chlorophenyl)ethanol
CID 115766354
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436
3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
CID 11203959
1-(3-chlorophenoxy)-4,4,4-trifluorobutan-2-ol
CID 167854837
1-(3-chlorophenoxy)-3-ethoxypropan-2-ol
CID 112555016
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol
CID 59951940
2-(3-chlorophenoxy)-1-(3-ethoxyphenyl)ethanol
CID 105119515
1-(3-chlorophenoxy)-4-methoxybutan-2-ol
CID 117236754

Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol?
The IUPAC name of (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol (CID 139710033) is (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol.
What is the SMILES notation for (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol?
The canonical SMILES for (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol is CC(C)(C)[Si](C)(C)/C=C/C(O)COc1cccc(Cl)c1.
What is the InChIKey of (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol?
The InChIKey is NRRBZGOEANCABW-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H25ClO2Si/c1-16(2,3)20(4,5)10-9-14(18)12-19-15-8-6-7-13(17)11-15/h6-11,14,18H,12H2,1-5H3/b10-9+.
What are the key properties of (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol?
(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol has a molecular weight of 312.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol is sourced from PubChem (CID 139710033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).