methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate

C13H14O3 — CID 15659536

IUPACmethyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
SMILESCOC(=O)CC[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C13H14O3/c1-16-13(15)10-9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-/m1/s1
InChIKeyPBAIQVFRWNJDDY-GFCCVEGCSA-N
MW218.25 g/mol
LogP1.35
Rot. Bonds3

About methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate

methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate (PubChem CID 15659536) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
PubChem CID15659536
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
SMILESCOC(=O)CC[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C13H14O3/c1-16-13(15)10-9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-/m1/s1
InChIKeyPBAIQVFRWNJDDY-GFCCVEGCSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
CID 11232152
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 3-[ethyl(3-phenylprop-2-ynyl)amino]propanoate
CID 62339712
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
methyl 4-cyano-4-hydroxybutanoate
CID 59528037
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
10-hydroxy-12-phenyldodec-11-ynal
CID 15445350

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate?
The IUPAC name of methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate (CID 15659536) is methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate.
What is the SMILES notation for methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate?
The canonical SMILES for methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate is COC(=O)CC[C@H](O)C#Cc1ccccc1.
What is the InChIKey of methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate?
The InChIKey is PBAIQVFRWNJDDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13(15)10-9-12(14)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate?
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate has a molecular weight of 218.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate is sourced from PubChem (CID 15659536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).