4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol

C14H18O2 — CID 60802171

IUPAC4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol
SMILESCCC(C)Oc1cccc(C#CCCO)c1
InChIInChI=1S/C14H18O2/c1-3-12(2)16-14-9-6-8-13(11-14)7-4-5-10-15/h6,8-9,11-12,15H,3,5,10H2,1-2H3
InChIKeyJBWCNPYBGIDSIH-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.60
Rot. Bonds4

About 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol

4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol (PubChem CID 60802171) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol
PubChem CID60802171
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol
SMILESCCC(C)Oc1cccc(C#CCCO)c1
InChIInChI=1S/C14H18O2/c1-3-12(2)16-14-9-6-8-13(11-14)7-4-5-10-15/h6,8-9,11-12,15H,3,5,10H2,1-2H3
InChIKeyJBWCNPYBGIDSIH-UHFFFAOYSA-N
XLogP2.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.60
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-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
CID 114284916
3-(3-butan-2-yloxyphenyl)prop-2-yn-1-amine
CID 60801175
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
3-(1-hydroxypropan-2-yloxy)benzonitrile
CID 126975960

Frequently Asked Questions

What is the IUPAC name of 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol (CID 60802171) is 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol is CCC(C)Oc1cccc(C#CCCO)c1.
What is the InChIKey of 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol?
The InChIKey is JBWCNPYBGIDSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-12(2)16-14-9-6-8-13(11-14)7-4-5-10-15/h6,8-9,11-12,15H,3,5,10H2,1-2H3.
What are the key properties of 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol?
4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol has a molecular weight of 218.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol is sourced from PubChem (CID 60802171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).