2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde

C12H22O4 — CID 86155609

IUPAC2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde
SMILESCC(C)COC(C)C1OCCC(C=O)CO1
InChIInChI=1S/C12H22O4/c1-9(2)7-15-10(3)12-14-5-4-11(6-13)8-16-12/h6,9-12H,4-5,7-8H2,1-3H3
InChIKeySEALPSWXSFLOTE-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde

2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde (PubChem CID 86155609) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde.

Molecular Properties

Compound Name2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde
PubChem CID86155609
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde
SMILESCC(C)COC(C)C1OCCC(C=O)CO1
InChIInChI=1S/C12H22O4/c1-9(2)7-15-10(3)12-14-5-4-11(6-13)8-16-12/h6,9-12H,4-5,7-8H2,1-3H3
InChIKeySEALPSWXSFLOTE-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.63
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-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde?
The IUPAC name of 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde (CID 86155609) is 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde.
What is the SMILES notation for 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde?
The canonical SMILES for 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde is CC(C)COC(C)C1OCCC(C=O)CO1.
What is the InChIKey of 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde?
The InChIKey is SEALPSWXSFLOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)7-15-10(3)12-14-5-4-11(6-13)8-16-12/h6,9-12H,4-5,7-8H2,1-3H3.
What are the key properties of 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde?
2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde has a molecular weight of 230.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropoxy)ethyl]-1,3-dioxepane-5-carbaldehyde is sourced from PubChem (CID 86155609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).