methyl 3-(4-hydroxyphenyl)hex-5-enoate

C13H16O3 — CID 72533954

IUPACmethyl 3-(4-hydroxyphenyl)hex-5-enoate
SMILESC=CCC(CC(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h3,5-8,11,14H,1,4,9H2,2H3
InChIKeyTYIMZMJHHWZEQU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.62
Rot. Bonds5

About methyl 3-(4-hydroxyphenyl)hex-5-enoate

methyl 3-(4-hydroxyphenyl)hex-5-enoate (PubChem CID 72533954) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)hex-5-enoate
PubChem CID72533954
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-(4-hydroxyphenyl)hex-5-enoate
SMILESC=CCC(CC(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h3,5-8,11,14H,1,4,9H2,2H3
InChIKeyTYIMZMJHHWZEQU-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenylhex-5-enoate
CID 11481375
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
CID 10854653
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate
CID 10420853
methyl (3R)-3-(4-fluorophenyl)-5-hydroxypentanoate
CID 11379134

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)hex-5-enoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)hex-5-enoate (CID 72533954) is methyl 3-(4-hydroxyphenyl)hex-5-enoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)hex-5-enoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)hex-5-enoate is C=CCC(CC(=O)OC)c1ccc(O)cc1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)hex-5-enoate?
The InChIKey is TYIMZMJHHWZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h3,5-8,11,14H,1,4,9H2,2H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)hex-5-enoate?
methyl 3-(4-hydroxyphenyl)hex-5-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)hex-5-enoate is sourced from PubChem (CID 72533954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).