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

C14H20O4 — CID 142169798

IUPAC2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESCCCCOCC1COC2=C(CC(C=O)C=C2)O1
InChIInChI=1S/C14H20O4/c1-2-3-6-16-9-12-10-17-13-5-4-11(8-15)7-14(13)18-12/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3
InChIKeyVDFFXNZNXVDCJO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds6

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

2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 142169798) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID142169798
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESCCCCOCC1COC2=C(CC(C=O)C=C2)O1
InChIInChI=1S/C14H20O4/c1-2-3-6-16-9-12-10-17-13-5-4-11(8-15)7-14(13)18-12/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3
InChIKeyVDFFXNZNXVDCJO-UHFFFAOYSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (CID 142169798) is 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is CCCCOCC1COC2=C(CC(C=O)C=C2)O1.
What is the InChIKey of 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is VDFFXNZNXVDCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-6-16-9-12-10-17-13-5-4-11(8-15)7-14(13)18-12/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 252.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 142169798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).