1-(4-but-2-ynoxyphenyl)propan-1-ol

C13H16O2 — CID 62311750

IUPAC1-(4-but-2-ynoxyphenyl)propan-1-ol
SMILESCC#CCOc1ccc(C(O)CC)cc1
InChIInChI=1S/C13H16O2/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9,13-14H,4,10H2,1-2H3
InChIKeyDLJLLULRLHSYTI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-but-2-ynoxyphenyl)propan-1-ol

1-(4-but-2-ynoxyphenyl)propan-1-ol (PubChem CID 62311750) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(4-but-2-ynoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name1-(4-but-2-ynoxyphenyl)propan-1-ol
PubChem CID62311750
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(4-but-2-ynoxyphenyl)propan-1-ol
SMILESCC#CCOc1ccc(C(O)CC)cc1
InChIInChI=1S/C13H16O2/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9,13-14H,4,10H2,1-2H3
InChIKeyDLJLLULRLHSYTI-UHFFFAOYSA-N
XLogP2.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.53
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

(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
CID 63367698
1-(4-butoxyphenyl)pent-3-yn-1-ol
CID 105082482
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
(1S)-1-[4-(ethoxymethoxy)phenyl]propan-1-ol
CID 79005366
1-[4-(1-hydroxypropyl)phenoxy]-2-methylpropan-2-ol
CID 60883807
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
(1R)-1-[4-(3-phenoxypropoxy)phenyl]propan-1-ol
CID 63365592
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
1-but-2-ynoxy-4-chlorobenzene
CID 64765646

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynoxyphenyl)propan-1-ol?
The IUPAC name of 1-(4-but-2-ynoxyphenyl)propan-1-ol (CID 62311750) is 1-(4-but-2-ynoxyphenyl)propan-1-ol.
What is the SMILES notation for 1-(4-but-2-ynoxyphenyl)propan-1-ol?
The canonical SMILES for 1-(4-but-2-ynoxyphenyl)propan-1-ol is CC#CCOc1ccc(C(O)CC)cc1.
What is the InChIKey of 1-(4-but-2-ynoxyphenyl)propan-1-ol?
The InChIKey is DLJLLULRLHSYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9,13-14H,4,10H2,1-2H3.
What are the key properties of 1-(4-but-2-ynoxyphenyl)propan-1-ol?
1-(4-but-2-ynoxyphenyl)propan-1-ol has a molecular weight of 204.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynoxyphenyl)propan-1-ol is sourced from PubChem (CID 62311750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).