2-ethynyl-5-methoxyphenol;nonylcyclopropane

C21H32O2 — CID 87439549

IUPAC2-ethynyl-5-methoxyphenol;nonylcyclopropane
SMILESC#Cc1ccc(OC)cc1O.CCCCCCCCCC1CC1
InChIInChI=1S/C12H24.C9H8O2/c1-2-3-4-5-6-7-8-9-12-10-11-12;1-3-7-4-5-8(11-2)6-9(7)10/h12H,2-11H2,1H3;1,4-6,10H,2H3
InChIKeyZQFZKEKVSNAACQ-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.92
Rot. Bonds9

About 2-ethynyl-5-methoxyphenol;nonylcyclopropane

2-ethynyl-5-methoxyphenol;nonylcyclopropane (PubChem CID 87439549) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-ethynyl-5-methoxyphenol;nonylcyclopropane.

Molecular Properties

Compound Name2-ethynyl-5-methoxyphenol;nonylcyclopropane
PubChem CID87439549
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name2-ethynyl-5-methoxyphenol;nonylcyclopropane
SMILESC#Cc1ccc(OC)cc1O.CCCCCCCCCC1CC1
InChIInChI=1S/C12H24.C9H8O2/c1-2-3-4-5-6-7-8-9-12-10-11-12;1-3-7-4-5-8(11-2)6-9(7)10/h12H,2-11H2,1H3;1,4-6,10H,2H3
InChIKeyZQFZKEKVSNAACQ-UHFFFAOYSA-N
XLogP5.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.92
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'}

Analyze 2-ethynyl-5-methoxyphenol;nonylcyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
CID 137402862
2-(cyclopropylmethoxy)-1-ethynyl-4-methoxybenzene
CID 155907424
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
(2-hydroxy-4-methoxyphenyl)-[2-hydroxy-4-[6-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]hexoxy]phenyl]methanone
CID 121256282
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
CID 139864071
2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
CID 54421133
2-[(3-cyclopropylpropylamino)methyl]-5-methoxyphenol
CID 115639474
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-methoxyphenol;nonylcyclopropane?
The IUPAC name of 2-ethynyl-5-methoxyphenol;nonylcyclopropane (CID 87439549) is 2-ethynyl-5-methoxyphenol;nonylcyclopropane.
What is the SMILES notation for 2-ethynyl-5-methoxyphenol;nonylcyclopropane?
The canonical SMILES for 2-ethynyl-5-methoxyphenol;nonylcyclopropane is C#Cc1ccc(OC)cc1O.CCCCCCCCCC1CC1.
What is the InChIKey of 2-ethynyl-5-methoxyphenol;nonylcyclopropane?
The InChIKey is ZQFZKEKVSNAACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.C9H8O2/c1-2-3-4-5-6-7-8-9-12-10-11-12;1-3-7-4-5-8(11-2)6-9(7)10/h12H,2-11H2,1H3;1,4-6,10H,2H3.
What are the key properties of 2-ethynyl-5-methoxyphenol;nonylcyclopropane?
2-ethynyl-5-methoxyphenol;nonylcyclopropane has a molecular weight of 316.49 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-methoxyphenol;nonylcyclopropane is sourced from PubChem (CID 87439549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).