2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

C14H18O4 — CID 142169800

IUPAC2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESO=CC1C=CC2=C(C1)OC(COCC1CC1)CO2
InChIInChI=1S/C14H18O4/c15-6-11-3-4-13-14(5-11)18-12(9-17-13)8-16-7-10-1-2-10/h3-4,6,10-12H,1-2,5,7-9H2
InChIKeyPZZRVIQEPYGOMY-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.82
Rot. Bonds5

About 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 142169800) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID142169800
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESO=CC1C=CC2=C(C1)OC(COCC1CC1)CO2
InChIInChI=1S/C14H18O4/c15-6-11-3-4-13-14(5-11)18-12(9-17-13)8-16-7-10-1-2-10/h3-4,6,10-12H,1-2,5,7-9H2
InChIKeyPZZRVIQEPYGOMY-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (CID 142169800) is 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is O=CC1C=CC2=C(C1)OC(COCC1CC1)CO2.
What is the InChIKey of 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is PZZRVIQEPYGOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-6-11-3-4-13-14(5-11)18-12(9-17-13)8-16-7-10-1-2-10/h3-4,6,10-12H,1-2,5,7-9H2.
What are the key properties of 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 250.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 142169800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).