1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol

C16H14O2 — CID 134309953

IUPAC1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol
SMILESC#CCOCC#CC(O)C#Cc1ccc(C)cc1
InChIInChI=1S/C16H14O2/c1-3-12-18-13-4-5-16(17)11-10-15-8-6-14(2)7-9-15/h1,6-9,16-17H,12-13H2,2H3
InChIKeyIJKUMPJMRLLZQT-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.36
Rot. Bonds2

About 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol

1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol (PubChem CID 134309953) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol
PubChem CID134309953
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol
SMILESC#CCOCC#CC(O)C#Cc1ccc(C)cc1
InChIInChI=1S/C16H14O2/c1-3-12-18-13-4-5-16(17)11-10-15-8-6-14(2)7-9-15/h1,6-9,16-17H,12-13H2,2H3
InChIKeyIJKUMPJMRLLZQT-UHFFFAOYSA-N
XLogP1.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
CID 87702091
magnesium;ethane;4-phenylbut-2-ynal;1-phenyl-7-prop-2-ynoxyhepta-2,5-diyn-4-ol;3-prop-2-ynoxyprop-1-yne;bromide
CID 159484053
(E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol
CID 154705304
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
(2R)-4-(4-methylphenyl)-1-phenylmethoxybut-3-yn-2-ol
CID 14447497
1-(3-methoxyprop-1-ynyl)-4-methylbenzene
CID 15241990
benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
CID 22749294
1-methyl-4-prop-2-ynoxysulfanylbenzene
CID 171799856
1-(4-methyl-2-prop-2-ynoxyphenyl)ethanol
CID 63650737
1-(3-ethoxyprop-1-ynyl)-4-(4-ethynylphenyl)benzene
CID 89056662
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol?
The IUPAC name of 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol (CID 134309953) is 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol.
What is the SMILES notation for 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol?
The canonical SMILES for 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol is C#CCOCC#CC(O)C#Cc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol?
The InChIKey is IJKUMPJMRLLZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c1-3-12-18-13-4-5-16(17)11-10-15-8-6-14(2)7-9-15/h1,6-9,16-17H,12-13H2,2H3.
What are the key properties of 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol?
1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol has a molecular weight of 238.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-prop-2-ynoxyhexa-1,4-diyn-3-ol is sourced from PubChem (CID 134309953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).