methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene

C16H20O3 — CID 143426969

IUPACmethyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
SMILESC=CC.CC#CC(CC(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C13H14O3.C3H6/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10;1-3-2/h5-8,11,14H,9H2,1-2H3;3H,1H2,2H3
InChIKeyGWMWNOVWVCIOEK-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene

methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene (PubChem CID 143426969) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
PubChem CID143426969
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
SMILESC=CC.CC#CC(CC(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C13H14O3.C3H6/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10;1-3-2/h5-8,11,14H,9H2,1-2H3;3H,1H2,2H3
InChIKeyGWMWNOVWVCIOEK-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride
CID 131986251
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one
CID 71263337
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide
CID 143797202
methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate
CID 144688817
methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
CID 68675542
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl 3-(4-hydroxyphenyl)hex-5-enoate
CID 72533954

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene?
The IUPAC name of methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene (CID 143426969) is methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene is C=CC.CC#CC(CC(=O)OC)c1ccc(O)cc1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene?
The InChIKey is GWMWNOVWVCIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.C3H6/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10;1-3-2/h5-8,11,14H,9H2,1-2H3;3H,1H2,2H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene?
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene has a molecular weight of 260.33 g/mol, XLogP of 3.25, 3 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-4-ynoate;prop-1-ene is sourced from PubChem (CID 143426969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).