methyl 6-hydroxy-8-phenyloct-7-ynoate

C15H18O3 — CID 170782800

IUPACmethyl 6-hydroxy-8-phenyloct-7-ynoate
SMILESCOC(=O)CCCCC(O)C#Cc1ccccc1
InChIInChI=1S/C15H18O3/c1-18-15(17)10-6-5-9-14(16)12-11-13-7-3-2-4-8-13/h2-4,7-8,14,16H,5-6,9-10H2,1H3
InChIKeyYPRXOEAALIMVML-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.13
Rot. Bonds5

About methyl 6-hydroxy-8-phenyloct-7-ynoate

methyl 6-hydroxy-8-phenyloct-7-ynoate (PubChem CID 170782800) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 6-hydroxy-8-phenyloct-7-ynoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-8-phenyloct-7-ynoate
PubChem CID170782800
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl 6-hydroxy-8-phenyloct-7-ynoate
SMILESCOC(=O)CCCCC(O)C#Cc1ccccc1
InChIInChI=1S/C15H18O3/c1-18-15(17)10-6-5-9-14(16)12-11-13-7-3-2-4-8-13/h2-4,7-8,14,16H,5-6,9-10H2,1H3
InChIKeyYPRXOEAALIMVML-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
CID 11232152
10-hydroxy-12-phenyldodec-11-ynal
CID 15445350
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl (12S)-12-hydroxyheptadec-13-ynoate
CID 10424672
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
CID 121289653
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 9,9-diethoxy-6-hydroxynon-7-ynoate
CID 135388271

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-8-phenyloct-7-ynoate?
The IUPAC name of methyl 6-hydroxy-8-phenyloct-7-ynoate (CID 170782800) is methyl 6-hydroxy-8-phenyloct-7-ynoate.
What is the SMILES notation for methyl 6-hydroxy-8-phenyloct-7-ynoate?
The canonical SMILES for methyl 6-hydroxy-8-phenyloct-7-ynoate is COC(=O)CCCCC(O)C#Cc1ccccc1.
What is the InChIKey of methyl 6-hydroxy-8-phenyloct-7-ynoate?
The InChIKey is YPRXOEAALIMVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-18-15(17)10-6-5-9-14(16)12-11-13-7-3-2-4-8-13/h2-4,7-8,14,16H,5-6,9-10H2,1H3.
What are the key properties of methyl 6-hydroxy-8-phenyloct-7-ynoate?
methyl 6-hydroxy-8-phenyloct-7-ynoate has a molecular weight of 246.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-8-phenyloct-7-ynoate is sourced from PubChem (CID 170782800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).