(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol

C15H20O3 — CID 25195009

IUPAC(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol
SMILESC#CCCC[C@H](O)COCc1ccc(OC)cc1
InChIInChI=1S/C15H20O3/c1-3-4-5-6-14(16)12-18-11-13-7-9-15(17-2)10-8-13/h1,7-10,14,16H,4-6,11-12H2,2H3/t14-/m0/s1
InChIKeyYXGWXCUJURISDC-AWEZNQCLSA-N
MW248.32 g/mol
LogP2.38
Rot. Bonds8

About (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol

(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol (PubChem CID 25195009) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol
PubChem CID25195009
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol
SMILESC#CCCC[C@H](O)COCc1ccc(OC)cc1
InChIInChI=1S/C15H20O3/c1-3-4-5-6-14(16)12-18-11-13-7-9-15(17-2)10-8-13/h1,7-10,14,16H,4-6,11-12H2,2H3/t14-/m0/s1
InChIKeyYXGWXCUJURISDC-AWEZNQCLSA-N
XLogP2.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-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

1-(4-methoxyphenyl)oct-7-yn-3-ol
CID 115831828
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(3R)-1-[(4-methoxyphenyl)methoxy]hex-5-yn-3-ol
CID 11042667
1-(4-methoxyphenoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 10970441
1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
CID 162744243
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(5R)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-yn-3-ol
CID 46896141
(2S)-1-[2-hydroxyethyl(propyl)amino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 95232031
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol?
The IUPAC name of (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol (CID 25195009) is (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol.
What is the SMILES notation for (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol?
The canonical SMILES for (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol is C#CCCC[C@H](O)COCc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol?
The InChIKey is YXGWXCUJURISDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-6-14(16)12-18-11-13-7-9-15(17-2)10-8-13/h1,7-10,14,16H,4-6,11-12H2,2H3/t14-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol?
(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol has a molecular weight of 248.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol is sourced from PubChem (CID 25195009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).