3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol

C17H24O3 — CID 103284677

IUPAC3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
SMILESCCCC(C)COCc1cc(C#CCO)ccc1OC
InChIInChI=1S/C17H24O3/c1-4-6-14(2)12-20-13-16-11-15(7-5-10-18)8-9-17(16)19-3/h8-9,11,14,18H,4,6,10,12-13H2,1-3H3
InChIKeyBARTUGONBPLSKR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.99
Rot. Bonds7

About 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol

3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol (PubChem CID 103284677) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
PubChem CID103284677
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
SMILESCCCC(C)COCc1cc(C#CCO)ccc1OC
InChIInChI=1S/C17H24O3/c1-4-6-14(2)12-20-13-16-11-15(7-5-10-18)8-9-17(16)19-3/h8-9,11,14,18H,4,6,10,12-13H2,1-3H3
InChIKeyBARTUGONBPLSKR-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

3-[3-fluoro-4-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284681
1-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]ethanone
CID 103284445
3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 102983240
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
3-[2-fluoro-5-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol
CID 103284667
1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
CID 80580206
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 54970322
2-methoxy-5-(2-methylpentoxymethyl)benzoic acid
CID 103285867
3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 102869818
1-[4-ethoxy-3-(2-methylpentoxymethyl)phenyl]ethanamine
CID 103283395
3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
CID 60799677

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol (CID 103284677) is 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol is CCCC(C)COCc1cc(C#CCO)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is BARTUGONBPLSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-6-14(2)12-20-13-16-11-15(7-5-10-18)8-9-17(16)19-3/h8-9,11,14,18H,4,6,10,12-13H2,1-3H3.
What are the key properties of 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol?
3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 276.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 103284677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).