methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate

C13H16O3 — CID 170477090

IUPACmethyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=CCCO)c1
InChIInChI=1S/C13H16O3/c1-16-13(15)10-12-7-4-6-11(9-12)5-2-3-8-14/h2,4-7,9,14H,3,8,10H2,1H3
InChIKeyXEXOUGCCLBHUPS-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate

methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate (PubChem CID 170477090) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
PubChem CID170477090
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C=CCCO)c1
InChIInChI=1S/C13H16O3/c1-16-13(15)10-12-7-4-6-11(9-12)5-2-3-8-14/h2,4-7,9,14H,3,8,10H2,1H3
InChIKeyXEXOUGCCLBHUPS-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
CID 170496282
methyl 2-[3-(3-aminoprop-1-enyl)phenyl]acetate
CID 169464038
methyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetate
CID 169468041
methyl 2-[3-(hydroxyiminomethyl)phenyl]acetate
CID 86082694
methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
CID 90909020
N-[3-[3-(2-hydroxyethyl)phenyl]prop-2-enyl]acetamide
CID 169465370
methyl 2-[3-[(Z)-pent-3-enyl]phenyl]acetate
CID 67100185
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
N-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]acetamide
CID 169465046
N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
CID 170489715
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate (CID 170477090) is methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate is COC(=O)Cc1cccc(C=CCCO)c1.
What is the InChIKey of methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate?
The InChIKey is XEXOUGCCLBHUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(15)10-12-7-4-6-11(9-12)5-2-3-8-14/h2,4-7,9,14H,3,8,10H2,1H3.
What are the key properties of methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate?
methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate has a molecular weight of 220.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate is sourced from PubChem (CID 170477090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).