1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol

C17H23ClO — CID 146002911

IUPAC1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol
SMILESCCCCC(CC)C(O)C#Cc1cccc(Cl)c1C
InChIInChI=1S/C17H23ClO/c1-4-6-8-14(5-2)17(19)12-11-15-9-7-10-16(18)13(15)3/h7,9-10,14,17,19H,4-6,8H2,1-3H3
InChIKeyCMKIKKPOXIPMAE-UHFFFAOYSA-N
MW278.82 g/mol
LogP4.58
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol

1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol (PubChem CID 146002911) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol
PubChem CID146002911
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol
SMILESCCCCC(CC)C(O)C#Cc1cccc(Cl)c1C
InChIInChI=1S/C17H23ClO/c1-4-6-8-14(5-2)17(19)12-11-15-9-7-10-16(18)13(15)3/h7,9-10,14,17,19H,4-6,8H2,1-3H3
InChIKeyCMKIKKPOXIPMAE-UHFFFAOYSA-N
XLogP4.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol 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

4-ethyl-1-thiophen-2-yloct-1-yn-3-ol
CID 146003764
1-(2-methylphenyl)hept-1-yn-3-ol
CID 146003646
4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002741
4-ethyl-1-iodooct-1-yn-3-ol
CID 88753955
(1R)-1-(2,6-dichlorophenyl)hexane-1,2-diol
CID 66633917
1-(2,4-dichlorophenyl)-2-ethylhexan-1-ol
CID 55200196
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
CID 170467352
1-(2-methylphenyl)oct-1-yn-3-ol
CID 146003640
1-(2-chlorophenyl)-2-ethylhexan-1-amine
CID 115800977
5,7-diethylundecan-6-ol
CID 89253066
1-(3-chlorophenyl)-3-ethylheptan-2-ol
CID 63517929

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol (CID 146002911) is 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol is CCCCC(CC)C(O)C#Cc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol?
The InChIKey is CMKIKKPOXIPMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-4-6-8-14(5-2)17(19)12-11-15-9-7-10-16(18)13(15)3/h7,9-10,14,17,19H,4-6,8H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol?
1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol has a molecular weight of 278.82 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-4-ethyloct-1-yn-3-ol is sourced from PubChem (CID 146002911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).