ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde

C19H20O4 — CID 143543036

IUPACethane;4,5,8-triacetylnaphthalene-1-carbaldehyde
SMILESCC.CC(=O)c1ccc(C(C)=O)c2c(C(C)=O)ccc(C=O)c12
InChIInChI=1S/C17H14O4.C2H6/c1-9(19)13-6-7-15(11(3)21)17-14(10(2)20)5-4-12(8-18)16(13)17;1-2/h4-8H,1-3H3;1-2H3
InChIKeyBOTYOFMMRQPLFR-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.29
Rot. Bonds4

About ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde

ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde (PubChem CID 143543036) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Nameethane;4,5,8-triacetylnaphthalene-1-carbaldehyde
PubChem CID143543036
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethane;4,5,8-triacetylnaphthalene-1-carbaldehyde
SMILESCC.CC(=O)c1ccc(C(C)=O)c2c(C(C)=O)ccc(C=O)c12
InChIInChI=1S/C17H14O4.C2H6/c1-9(19)13-6-7-15(11(3)21)17-14(10(2)20)5-4-12(8-18)16(13)17;1-2/h4-8H,1-3H3;1-2H3
InChIKeyBOTYOFMMRQPLFR-UHFFFAOYSA-N
XLogP4.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetylnaphthalene-1-carbaldehyde
CID 14613312
4-acetylnaphthalene-1-carbaldehyde
CID 59092057
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
2,5-diacetylbenzaldehyde
CID 143109306
8-acetyl-1,2,3,4-tetrahydroquinoxaline-5-carbaldehyde
CID 13222185
4-formyl-5,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid
CID 88871085
5-formyl-4,8-bis(phenylcarbamoyl)naphthalene-1-carboxylic acid
CID 88871088
4,9,10-triformylperylene-3-carboxamide
CID 163566588
3-acetyl-2-hydroxybenzaldehyde
CID 10975813
4-acetyl-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000276
4-formyl-3-hydroxy-2-methylbenzoic acid
CID 118952920
3-acetyl-4-fluoro-1H-indole-7-carbaldehyde
CID 143126561

Frequently Asked Questions

What is the IUPAC name of ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde?
The IUPAC name of ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde (CID 143543036) is ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde.
What is the SMILES notation for ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde?
The canonical SMILES for ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde is CC.CC(=O)c1ccc(C(C)=O)c2c(C(C)=O)ccc(C=O)c12.
What is the InChIKey of ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde?
The InChIKey is BOTYOFMMRQPLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4.C2H6/c1-9(19)13-6-7-15(11(3)21)17-14(10(2)20)5-4-12(8-18)16(13)17;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde?
ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde has a molecular weight of 312.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,5,8-triacetylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 143543036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).