4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol

C17H24O3 — CID 102983285

IUPAC4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
SMILESCCCC(C)OCc1ccc(OC)c(C#CCCO)c1
InChIInChI=1S/C17H24O3/c1-4-7-14(2)20-13-15-9-10-17(19-3)16(12-15)8-5-6-11-18/h9-10,12,14,18H,4,6-7,11,13H2,1-3H3
InChIKeyNWGZNULVAVZUPD-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.13
Rot. Bonds7

About 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol

4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 102983285) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
PubChem CID102983285
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
SMILESCCCC(C)OCc1ccc(OC)c(C#CCCO)c1
InChIInChI=1S/C17H24O3/c1-4-7-14(2)20-13-15-9-10-17(19-3)16(12-15)8-5-6-11-18/h9-10,12,14,18H,4,6-7,11,13H2,1-3H3
InChIKeyNWGZNULVAVZUPD-UHFFFAOYSA-N
XLogP3.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
2-methoxy-4-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 106791408
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597
4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
CID 55055629
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987066
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567
3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 102983240
1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357980

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol (CID 102983285) is 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol is CCCC(C)OCc1ccc(OC)c(C#CCCO)c1.
What is the InChIKey of 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is NWGZNULVAVZUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-7-14(2)20-13-15-9-10-17(19-3)16(12-15)8-5-6-11-18/h9-10,12,14,18H,4,6-7,11,13H2,1-3H3.
What are the key properties of 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol?
4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 276.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 102983285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).