7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde

C11H12O3 — CID 155054270

IUPAC7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde
SMILESO=CC1COc2cc(CO)ccc2C1
InChIInChI=1S/C11H12O3/c12-5-8-1-2-10-3-9(6-13)7-14-11(10)4-8/h1-2,4,6,9,12H,3,5,7H2
InChIKeySQWXBNVASDVSHW-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.93
Rot. Bonds2

About 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde

7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde (PubChem CID 155054270) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde
PubChem CID155054270
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde
SMILESO=CC1COc2cc(CO)ccc2C1
InChIInChI=1S/C11H12O3/c12-5-8-1-2-10-3-9(6-13)7-14-11(10)4-8/h1-2,4,6,9,12H,3,5,7H2
InChIKeySQWXBNVASDVSHW-UHFFFAOYSA-N
XLogP0.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
The IUPAC name of 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde (CID 155054270) is 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
The canonical SMILES for 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde is O=CC1COc2cc(CO)ccc2C1.
What is the InChIKey of 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
The InChIKey is SQWXBNVASDVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c12-5-8-1-2-10-3-9(6-13)7-14-11(10)4-8/h1-2,4,6,9,12H,3,5,7H2.
What are the key properties of 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde?
7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde has a molecular weight of 192.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 155054270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).