4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde

C17H18O3 — CID 22999173

IUPAC4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde
SMILESCC1(C)COC(c2ccc(C=O)c3ccccc23)OC1
InChIInChI=1S/C17H18O3/c1-17(2)10-19-16(20-11-17)15-8-7-12(9-18)13-5-3-4-6-14(13)15/h3-9,16H,10-11H2,1-2H3
InChIKeyPEPQAAKRZKDZMF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.72
Rot. Bonds2

About 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde

4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde (PubChem CID 22999173) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde
PubChem CID22999173
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde
SMILESCC1(C)COC(c2ccc(C=O)c3ccccc23)OC1
InChIInChI=1S/C17H18O3/c1-17(2)10-19-16(20-11-17)15-8-7-12(9-18)13-5-3-4-6-14(13)15/h3-9,16H,10-11H2,1-2H3
InChIKeyPEPQAAKRZKDZMF-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
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 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde?
The IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde (CID 22999173) is 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde?
The canonical SMILES for 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde is CC1(C)COC(c2ccc(C=O)c3ccccc23)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde?
The InChIKey is PEPQAAKRZKDZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(2)10-19-16(20-11-17)15-8-7-12(9-18)13-5-3-4-6-14(13)15/h3-9,16H,10-11H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde?
4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde has a molecular weight of 270.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde is sourced from PubChem (CID 22999173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).