(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol

C14H18O3 — CID 104808249

IUPAC(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol
SMILESCC#CCCOc1ccc([C@H](C)O)cc1OC
InChIInChI=1S/C14H18O3/c1-4-5-6-9-17-13-8-7-12(11(2)15)10-14(13)16-3/h7-8,10-11,15H,6,9H2,1-3H3/t11-/m0/s1
InChIKeyMBJUOMFVEPZWFI-NSHDSACASA-N
MW234.29 g/mol
LogP2.54
Rot. Bonds5

About (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol

(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol (PubChem CID 104808249) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol
PubChem CID104808249
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol
SMILESCC#CCCOc1ccc([C@H](C)O)cc1OC
InChIInChI=1S/C14H18O3/c1-4-5-6-9-17-13-8-7-12(11(2)15)10-14(13)16-3/h7-8,10-11,15H,6,9H2,1-3H3/t11-/m0/s1
InChIKeyMBJUOMFVEPZWFI-NSHDSACASA-N
XLogP2.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55189697
4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
CID 43503833
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
CID 55188992
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]ethanol
CID 65364454
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylbutan-2-ol
CID 79355074
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]ethanol
CID 106453708
(1S)-1-[3-methoxy-4-(3-methoxy-3-methylbutoxy)phenyl]ethanol
CID 103034187
(1S)-1-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 79016651
(1R)-1-[3-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 63364673
1-[3-methoxy-4-(2-methylbutoxy)phenyl]ethanol
CID 62104209
(1S)-1-[4-(2-ethylbutoxy)-3-methoxyphenyl]ethanol
CID 82928017

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol (CID 104808249) is (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol is CC#CCCOc1ccc([C@H](C)O)cc1OC.
What is the InChIKey of (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol?
The InChIKey is MBJUOMFVEPZWFI-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O3/c1-4-5-6-9-17-13-8-7-12(11(2)15)10-14(13)16-3/h7-8,10-11,15H,6,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol?
(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol has a molecular weight of 234.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol is sourced from PubChem (CID 104808249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).