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

C17H22O3 — CID 10061912

IUPACethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
SMILESCCOC(=O)CCCCC(C)(O)C#Cc1ccccc1
InChIInChI=1S/C17H22O3/c1-3-20-16(18)11-7-8-13-17(2,19)14-12-15-9-5-4-6-10-15/h4-6,9-10,19H,3,7-8,11,13H2,1-2H3
InChIKeyMIKCSPWZYBBGGS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.91
Rot. Bonds6

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

ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate (PubChem CID 10061912) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate.

Molecular Properties

Compound Nameethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
PubChem CID10061912
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate
SMILESCCOC(=O)CCCCC(C)(O)C#Cc1ccccc1
InChIInChI=1S/C17H22O3/c1-3-20-16(18)11-7-8-13-17(2,19)14-12-15-9-5-4-6-10-15/h4-6,9-10,19H,3,7-8,11,13H2,1-2H3
InChIKeyMIKCSPWZYBBGGS-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.91
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

ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
3-methyl-1-(4-phenylphenyl)non-1-yn-3-ol
CID 146002729
ethyl 5,5-difluoro-5-phenylpentanoate
CID 132538459
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
diethyl hexanedioate
CID 160747628
diethyl 4,4-dimethylnonanedioate
CID 71397840
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate?
The IUPAC name of ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate (CID 10061912) is ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate.
What is the SMILES notation for ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate?
The canonical SMILES for ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate is CCOC(=O)CCCCC(C)(O)C#Cc1ccccc1.
What is the InChIKey of ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate?
The InChIKey is MIKCSPWZYBBGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-20-16(18)11-7-8-13-17(2,19)14-12-15-9-5-4-6-10-15/h4-6,9-10,19H,3,7-8,11,13H2,1-2H3.
What are the key properties of ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate?
ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate has a molecular weight of 274.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-6-methyl-8-phenyloct-7-ynoate is sourced from PubChem (CID 10061912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).