1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol

C15H22O3 — CID 114983995

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
SMILESCCOCCC(O)CC1OCCc2ccccc21
InChIInChI=1S/C15H22O3/c1-2-17-9-8-13(16)11-15-14-6-4-3-5-12(14)7-10-18-15/h3-6,13,15-16H,2,7-11H2,1H3
InChIKeyRSLYEQKFLNXLHK-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.48
Rot. Bonds6

About 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol

1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol (PubChem CID 114983995) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
PubChem CID114983995
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
SMILESCCOCCC(O)CC1OCCc2ccccc21
InChIInChI=1S/C15H22O3/c1-2-17-9-8-13(16)11-15-14-6-4-3-5-12(14)7-10-18-15/h3-6,13,15-16H,2,7-11H2,1H3
InChIKeyRSLYEQKFLNXLHK-UHFFFAOYSA-N
XLogP2.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-5-ethoxy-N-methylpentan-2-amine
CID 114984422
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105165027
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
1-(3,4-dihydro-1H-isochromen-1-yl)-5-methoxypentan-2-amine
CID 65091802
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxypentan-2-amine
CID 116716259
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
CID 114983674
3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
CID 79683414
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 115809561
[1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxyethyl]hydrazine
CID 105321323
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115809555

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol (CID 114983995) is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol is CCOCCC(O)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol?
The InChIKey is RSLYEQKFLNXLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-17-9-8-13(16)11-15-14-6-4-3-5-12(14)7-10-18-15/h3-6,13,15-16H,2,7-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol?
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol has a molecular weight of 250.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol is sourced from PubChem (CID 114983995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).