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

C16H22O2 — CID 115809715

IUPAC3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
SMILESCC(C(O)CC1OCCc2ccccc21)C1CC1
InChIInChI=1S/C16H22O2/c1-11(12-6-7-12)15(17)10-16-14-5-3-2-4-13(14)8-9-18-16/h2-5,11-12,15-17H,6-10H2,1H3
InChIKeyBHBISUHNIGHNHP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.10
Rot. Bonds4

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

3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol (PubChem CID 115809715) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
PubChem CID115809715
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
SMILESCC(C(O)CC1OCCc2ccccc21)C1CC1
InChIInChI=1S/C16H22O2/c1-11(12-6-7-12)15(17)10-16-14-5-3-2-4-13(14)8-9-18-16/h2-5,11-12,15-17H,6-10H2,1H3
InChIKeyBHBISUHNIGHNHP-UHFFFAOYSA-N
XLogP3.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(oxolan-2-yl)ethanol
CID 65331476
2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 115926238
6-(3,4-dihydro-1H-isochromen-1-yl)-2-methylhexan-3-ol
CID 64514645
1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 114984419
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
[1-cycloheptyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]hydrazine
CID 114984729
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 115809561
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115809555
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-iodophenyl)ethanol
CID 115809682

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol?
The IUPAC name of 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol (CID 115809715) is 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol.
What is the SMILES notation for 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol?
The canonical SMILES for 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol is CC(C(O)CC1OCCc2ccccc21)C1CC1.
What is the InChIKey of 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol?
The InChIKey is BHBISUHNIGHNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(12-6-7-12)15(17)10-16-14-5-3-2-4-13(14)8-9-18-16/h2-5,11-12,15-17H,6-10H2,1H3.
What are the key properties of 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol?
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol has a molecular weight of 246.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol is sourced from PubChem (CID 115809715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).