3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol

C16H20O3 — CID 156788522

IUPAC3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol
SMILESC=C(C#Cc1ccc(OC)cc1)C(O)(CC)CCO
InChIInChI=1S/C16H20O3/c1-4-16(18,11-12-17)13(2)5-6-14-7-9-15(19-3)10-8-14/h7-10,17-18H,2,4,11-12H2,1,3H3
InChIKeyFAQUBTWJITYFHJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.13
Rot. Bonds5

About 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol

3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol (PubChem CID 156788522) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol.

Molecular Properties

Compound Name3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol
PubChem CID156788522
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol
SMILESC=C(C#Cc1ccc(OC)cc1)C(O)(CC)CCO
InChIInChI=1S/C16H20O3/c1-4-16(18,11-12-17)13(2)5-6-14-7-9-15(19-3)10-8-14/h7-10,17-18H,2,4,11-12H2,1,3H3
InChIKeyFAQUBTWJITYFHJ-UHFFFAOYSA-N
XLogP2.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
1-chloro-4-[5-(4-methoxyphenyl)-2-methyl-3-methylidenepent-4-yn-2-yl]oxybenzene
CID 178069248
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
5-(4-methoxyphenyl)penta-1,2-dien-4-yn-3-yl-trimethylsilane
CID 102159100
2-ethyl-1-(4-methoxyphenyl)butane-1,2-diol
CID 103449306
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 50917907
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111822956
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-(3-ethenylideneoct-1-ynyl)-4-methoxybenzene
CID 102323677
1-methoxy-4-(2-methylidene-4-phenylbut-3-ynoxy)benzene
CID 132594546
3-(aminomethyl)-3-(4-methoxyphenyl)pentan-1-ol
CID 66090969

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol?
The IUPAC name of 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol (CID 156788522) is 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol.
What is the SMILES notation for 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol?
The canonical SMILES for 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol is C=C(C#Cc1ccc(OC)cc1)C(O)(CC)CCO.
What is the InChIKey of 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol?
The InChIKey is FAQUBTWJITYFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-16(18,11-12-17)13(2)5-6-14-7-9-15(19-3)10-8-14/h7-10,17-18H,2,4,11-12H2,1,3H3.
What are the key properties of 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol?
3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol has a molecular weight of 260.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-methoxyphenyl)-4-methylidenehex-5-yne-1,3-diol is sourced from PubChem (CID 156788522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).