4-(3-hexoxyphenyl)but-3-yn-1-ol

C16H22O2 — CID 54923468

IUPAC4-(3-hexoxyphenyl)but-3-yn-1-ol
SMILESCCCCCCOc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22O2/c1-2-3-4-7-13-18-16-11-8-10-15(14-16)9-5-6-12-17/h8,10-11,14,17H,2-4,6-7,12-13H2,1H3
InChIKeyHOAQHAGCOJOZAS-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.38
Rot. Bonds7

About 4-(3-hexoxyphenyl)but-3-yn-1-ol

4-(3-hexoxyphenyl)but-3-yn-1-ol (PubChem CID 54923468) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(3-hexoxyphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3-hexoxyphenyl)but-3-yn-1-ol
PubChem CID54923468
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-(3-hexoxyphenyl)but-3-yn-1-ol
SMILESCCCCCCOc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22O2/c1-2-3-4-7-13-18-16-11-8-10-15(14-16)9-5-6-12-17/h8,10-11,14,17H,2-4,6-7,12-13H2,1H3
InChIKeyHOAQHAGCOJOZAS-UHFFFAOYSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 63855411
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
CID 83135333
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
1,3-dihexadecoxybenzene
CID 12686834
4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741

Frequently Asked Questions

What is the IUPAC name of 4-(3-hexoxyphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(3-hexoxyphenyl)but-3-yn-1-ol (CID 54923468) is 4-(3-hexoxyphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3-hexoxyphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(3-hexoxyphenyl)but-3-yn-1-ol is CCCCCCOc1cccc(C#CCCO)c1.
What is the InChIKey of 4-(3-hexoxyphenyl)but-3-yn-1-ol?
The InChIKey is HOAQHAGCOJOZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-7-13-18-16-11-8-10-15(14-16)9-5-6-12-17/h8,10-11,14,17H,2-4,6-7,12-13H2,1H3.
What are the key properties of 4-(3-hexoxyphenyl)but-3-yn-1-ol?
4-(3-hexoxyphenyl)but-3-yn-1-ol has a molecular weight of 246.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexoxyphenyl)but-3-yn-1-ol is sourced from PubChem (CID 54923468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).