4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol

C14H16O2 — CID 102409662

IUPAC4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol
SMILESC#Cc1ccc(OC)cc1CCC(=C)CO
InChIInChI=1S/C14H16O2/c1-4-12-7-8-14(16-3)9-13(12)6-5-11(2)10-15/h1,7-9,15H,2,5-6,10H2,3H3
InChIKeyFZFFXUVBAIMNHH-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.16
Rot. Bonds5

About 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol

4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol (PubChem CID 102409662) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol
PubChem CID102409662
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol
SMILESC#Cc1ccc(OC)cc1CCC(=C)CO
InChIInChI=1S/C14H16O2/c1-4-12-7-8-14(16-3)9-13(12)6-5-11(2)10-15/h1,7-9,15H,2,5-6,10H2,3H3
InChIKeyFZFFXUVBAIMNHH-UHFFFAOYSA-N
XLogP2.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate
CID 24898214
(2-ethynyl-5-methoxyphenyl)methanamine
CID 130535133
2-(3-bromobut-3-enyl)-1,4-dimethoxybenzene
CID 24721947
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
2-ethynyl-5-methoxybenzonitrile
CID 166529929
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene
CID 71420638
2-butyl-1-hex-1-ynyl-4-methoxybenzene
CID 10752845
3-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]prop-2-yn-1-ol
CID 65323849
2-(cyclopropylmethoxy)-1-ethynyl-4-methoxybenzene
CID 155907424

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol?
The IUPAC name of 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol (CID 102409662) is 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol.
What is the SMILES notation for 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol?
The canonical SMILES for 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol is C#Cc1ccc(OC)cc1CCC(=C)CO.
What is the InChIKey of 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol?
The InChIKey is FZFFXUVBAIMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-12-7-8-14(16-3)9-13(12)6-5-11(2)10-15/h1,7-9,15H,2,5-6,10H2,3H3.
What are the key properties of 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol?
4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol has a molecular weight of 216.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutan-1-ol is sourced from PubChem (CID 102409662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).