3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate

C14H18O3 — CID 130250466

IUPAC3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H18O3/c1-14(2,3)13(15)17-11-6-7-12-10(9-11)5-4-8-16-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZIQDPUVQLNVYKD-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.96
Rot. Bonds1

About 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate

3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate (PubChem CID 130250466) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
PubChem CID130250466
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)CCCO2
InChIInChI=1S/C14H18O3/c1-14(2,3)13(15)17-11-6-7-12-10(9-11)5-4-8-16-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZIQDPUVQLNVYKD-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 152806289
CID 152806289
3,4-dihydro-2H-chromen-6-yl dihydrogen phosphate
CID 54141331
3-(3,4-dihydro-2H-chromen-6-yloxy)-N,N-dimethylpropanamide
CID 141195389
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
[(2R)-2-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 70823930
[(2S)-2-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 70832915
3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate
CID 167777126
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918114
2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid
CID 70013134
3,4-dihydro-2H-chromen-6-yl (E)-3-(1,3-thiazol-5-yl)prop-2-enoate
CID 166216786
N-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178677
4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one
CID 141195435

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate?
The IUPAC name of 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate (CID 130250466) is 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate?
The canonical SMILES for 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)CCCO2.
What is the InChIKey of 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate?
The InChIKey is ZIQDPUVQLNVYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)13(15)17-11-6-7-12-10(9-11)5-4-8-16-12/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate?
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate has a molecular weight of 234.29 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 130250466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).