4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol

C16H22O2 — CID 114284916

IUPAC4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
SMILESCC(C)CC(C)Oc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22O2/c1-13(2)11-14(3)18-16-9-6-8-15(12-16)7-4-5-10-17/h6,8-9,12-14,17H,5,10-11H2,1-3H3
InChIKeyWBFNHVDPVUHBLK-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.23
Rot. Bonds5

About 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol

4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol (PubChem CID 114284916) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
PubChem CID114284916
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
SMILESCC(C)CC(C)Oc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22O2/c1-13(2)11-14(3)18-16-9-6-8-15(12-16)7-4-5-10-17/h6,8-9,12-14,17H,5,10-11H2,1-3H3
InChIKeyWBFNHVDPVUHBLK-UHFFFAOYSA-N
XLogP3.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol
CID 60802171
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
3-(3-butan-2-yloxyphenyl)prop-2-yn-1-amine
CID 60801175
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
1-methoxy-3-(4-methylpentan-2-yloxy)benzene
CID 102109501
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol (CID 114284916) is 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol is CC(C)CC(C)Oc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol?
The InChIKey is WBFNHVDPVUHBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(2)11-14(3)18-16-9-6-8-15(12-16)7-4-5-10-17/h6,8-9,12-14,17H,5,10-11H2,1-3H3.
What are the key properties of 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol?
4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol has a molecular weight of 246.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 114284916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).