acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde

C33H33NO3 — CID 159215234

IUPACacetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde
SMILESCC#N.Cc1cc(C)c2ccccc2c1.Cc1cc(C)oc(=O)c1.Cc1cc(C=O)c2ccccc2c1
InChIInChI=1S/C12H10O.C12H12.C7H8O2.C2H3N/c1-9-6-10-4-2-3-5-12(10)11(7-9)8-13;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-5-3-6(2)9-7(8)4-5;1-2-3/h2-8H,1H3;3-8H,1-2H3;3-4H,1-2H3;1H3
InChIKeyKQZDDJWDKOQADC-UHFFFAOYSA-N
MW491.63 g/mol
LogP8.20
Rot. Bonds1

About acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde

acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde (PubChem CID 159215234) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Nameacetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde
PubChem CID159215234
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Nameacetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde
SMILESCC#N.Cc1cc(C)c2ccccc2c1.Cc1cc(C)oc(=O)c1.Cc1cc(C=O)c2ccccc2c1
InChIInChI=1S/C12H10O.C12H12.C7H8O2.C2H3N/c1-9-6-10-4-2-3-5-12(10)11(7-9)8-13;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-5-3-6(2)9-7(8)4-5;1-2-3/h2-8H,1H3;3-8H,1-2H3;3-4H,1-2H3;1H3
InChIKeyKQZDDJWDKOQADC-UHFFFAOYSA-N
XLogP8.20
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 58.20
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 acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde?
The IUPAC name of acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde (CID 159215234) is acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde.
What is the SMILES notation for acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde?
The canonical SMILES for acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde is CC#N.Cc1cc(C)c2ccccc2c1.Cc1cc(C)oc(=O)c1.Cc1cc(C=O)c2ccccc2c1.
What is the InChIKey of acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde?
The InChIKey is KQZDDJWDKOQADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C12H12.C7H8O2.C2H3N/c1-9-6-10-4-2-3-5-12(10)11(7-9)8-13;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-5-3-6(2)9-7(8)4-5;1-2-3/h2-8H,1H3;3-8H,1-2H3;3-4H,1-2H3;1H3.
What are the key properties of acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde?
acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde has a molecular weight of 491.63 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,3-dimethylnaphthalene;4,6-dimethylpyran-2-one;3-methylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 159215234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).