4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol

C17H22O2 — CID 61342842

IUPAC4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
SMILESCc1ccc(OCC2CCCC2)c(C#CCCO)c1
InChIInChI=1S/C17H22O2/c1-14-9-10-17(16(12-14)8-4-5-11-18)19-13-15-6-2-3-7-15/h9-10,12,15,18H,2-3,5-7,11,13H2,1H3
InChIKeyITNDCXMBBVHULY-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.30
Rot. Bonds4

About 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol

4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol (PubChem CID 61342842) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
PubChem CID61342842
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
SMILESCc1ccc(OCC2CCCC2)c(C#CCCO)c1
InChIInChI=1S/C17H22O2/c1-14-9-10-17(16(12-14)8-4-5-11-18)19-13-15-6-2-3-7-15/h9-10,12,15,18H,2-3,5-7,11,13H2,1H3
InChIKeyITNDCXMBBVHULY-UHFFFAOYSA-N
XLogP3.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.30
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

2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 62384806
4-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
CID 65180661
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
[2-(cyclopentylmethoxy)-5-methylphenyl]methanol
CID 63325672
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
CID 55055629
4-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800079
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol (CID 61342842) is 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol is Cc1ccc(OCC2CCCC2)c(C#CCCO)c1.
What is the InChIKey of 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol?
The InChIKey is ITNDCXMBBVHULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-14-9-10-17(16(12-14)8-4-5-11-18)19-13-15-6-2-3-7-15/h9-10,12,15,18H,2-3,5-7,11,13H2,1H3.
What are the key properties of 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol?
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol has a molecular weight of 258.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 61342842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).