4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol

C20H30O2 — CID 146002741

IUPAC4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
SMILESCCCCC(CC)C(O)C#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C20H30O2/c1-6-8-9-17(7-2)19(21)15-12-16-10-13-18(14-11-16)22-20(3,4)5/h10-11,13-14,17,19,21H,6-9H2,1-5H3
InChIKeyYPDBGPQTKMJKJA-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.79
Rot. Bonds6

About 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol

4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol (PubChem CID 146002741) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol.

Molecular Properties

Compound Name4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
PubChem CID146002741
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
SMILESCCCCC(CC)C(O)C#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C20H30O2/c1-6-8-9-17(7-2)19(21)15-12-16-10-13-18(14-11-16)22-20(3,4)5/h10-11,13-14,17,19,21H,6-9H2,1-5H3
InChIKeyYPDBGPQTKMJKJA-UHFFFAOYSA-N
XLogP4.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
The IUPAC name of 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol (CID 146002741) is 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol.
What is the SMILES notation for 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
The canonical SMILES for 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol is CCCCC(CC)C(O)C#Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
The InChIKey is YPDBGPQTKMJKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-8-9-17(7-2)19(21)15-12-16-10-13-18(14-11-16)22-20(3,4)5/h10-11,13-14,17,19,21H,6-9H2,1-5H3.
What are the key properties of 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol?
4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol has a molecular weight of 302.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol is sourced from PubChem (CID 146002741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).