3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol

C15H18O3 — CID 54974372

IUPAC3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(COCC2CC2)cc1C#CCO
InChIInChI=1S/C15H18O3/c1-17-15-7-6-13(9-14(15)3-2-8-16)11-18-10-12-4-5-12/h6-7,9,12,16H,4-5,8,10-11H2,1H3
InChIKeyUJTOWNQJZKZNEH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.97
Rot. Bonds5

About 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol

3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 54974372) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
PubChem CID54974372
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(COCC2CC2)cc1C#CCO
InChIInChI=1S/C15H18O3/c1-17-15-7-6-13(9-14(15)3-2-8-16)11-18-10-12-4-5-12/h6-7,9,12,16H,4-5,8,10-11H2,1H3
InChIKeyUJTOWNQJZKZNEH-UHFFFAOYSA-N
XLogP1.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.97
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-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62383927
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 63120155
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 104968463
[3-(cyclopropylmethoxymethyl)-4-methoxyphenyl]methanol
CID 62017661
N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60823808
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
3-[2-methoxy-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964619
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol (CID 54974372) is 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(COCC2CC2)cc1C#CCO.
What is the InChIKey of 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is UJTOWNQJZKZNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-15-7-6-13(9-14(15)3-2-8-16)11-18-10-12-4-5-12/h6-7,9,12,16H,4-5,8,10-11H2,1H3.
What are the key properties of 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 246.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54974372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).