tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate

C14H18O3 — CID 101415549

IUPACtert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(CO)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)9-8-11-4-6-12(10-15)7-5-11/h4-9,15H,10H2,1-3H3/b9-8+
InChIKeyBBWRWRUZYDNBHL-CMDGGOBGSA-N
MW234.30 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate

tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 101415549) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID101415549
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Nametert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(CO)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)9-8-11-4-6-12(10-15)7-5-11/h4-9,15H,10H2,1-3H3/b9-8+
InChIKeyBBWRWRUZYDNBHL-CMDGGOBGSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
methyl 3-[4-(hydroxymethyl)phenyl]prop-2-eneperoxoate
CID 89277530
fluoro (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 174949751
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
CID 54350182
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
CID 67083856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate (CID 101415549) is tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(CO)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is BBWRWRUZYDNBHL-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)17-13(16)9-8-11-4-6-12(10-15)7-5-11/h4-9,15H,10H2,1-3H3/b9-8+.
What are the key properties of tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 101415549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).