1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol

C16H24O4 — CID 104769283

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol
SMILESCOC(CC(C)(O)CC1CCOc2ccccc21)OC
InChIInChI=1S/C16H24O4/c1-16(17,11-15(18-2)19-3)10-12-8-9-20-14-7-5-4-6-13(12)14/h4-7,12,15,17H,8-11H2,1-3H3
InChIKeyIAYSKQQXGOVZHS-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.70
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol

1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol (PubChem CID 104769283) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol
PubChem CID104769283
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol
SMILESCOC(CC(C)(O)CC1CCOc2ccccc21)OC
InChIInChI=1S/C16H24O4/c1-16(17,11-15(18-2)19-3)10-12-8-9-20-14-7-5-4-6-13(12)14/h4-7,12,15,17H,8-11H2,1-3H3
InChIKeyIAYSKQQXGOVZHS-UHFFFAOYSA-N
XLogP2.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-(ethylamino)-2-methylpropan-2-ol
CID 113451561
2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 106488533
1-(3,4-dihydro-2H-chromen-4-yl)-3-methoxypentan-2-one
CID 116707180
2-(2-bromophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)propan-2-amine
CID 104769674
5-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethyl-N-propylpentan-2-amine
CID 104771905
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
1-(3,4-dihydro-2H-chromen-4-yl)-2-(4-methylphenyl)propan-2-amine
CID 104769663
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol (CID 104769283) is 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol is COC(CC(C)(O)CC1CCOc2ccccc21)OC.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol?
The InChIKey is IAYSKQQXGOVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(17,11-15(18-2)19-3)10-12-8-9-20-14-7-5-4-6-13(12)14/h4-7,12,15,17H,8-11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol?
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol has a molecular weight of 280.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethoxy-2-methylbutan-2-ol is sourced from PubChem (CID 104769283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).