acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane

C33H57NO4 — CID 143812727

IUPACacetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane
SMILESC=O.C=O.CC.CC=O.CCC(C)(C)C.CCCCC.CCc1ccncc1.Cc1ccc2occc2c1
InChIInChI=1S/C9H8O.C7H9N.C6H14.C5H12.C2H4O.C2H6.2CH2O/c1-7-2-3-9-8(6-7)4-5-10-9;1-2-7-3-5-8-6-4-7;1-5-6(2,3)4;1-3-5-4-2;1-2-3;3*1-2/h2-6H,1H3;3-6H,2H2,1H3;5H2,1-4H3;3-5H2,1-2H3;2H,1H3;1-2H3;2*1H2
InChIKeyPCFDUCPOEZFLAY-UHFFFAOYSA-N
MW531.82 g/mol
LogP9.89
Rot. Bonds3

About acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane

acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane (PubChem CID 143812727) has the molecular formula C33H57NO4 and a molecular weight of 531.82 g/mol. Its IUPAC name is acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane.

Molecular Properties

Compound Nameacetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane
PubChem CID143812727
Molecular FormulaC33H57NO4
Molecular Weight531.82 g/mol
Exact Mass531.43
IUPAC Nameacetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane
SMILESC=O.C=O.CC.CC=O.CCC(C)(C)C.CCCCC.CCc1ccncc1.Cc1ccc2occc2c1
InChIInChI=1S/C9H8O.C7H9N.C6H14.C5H12.C2H4O.C2H6.2CH2O/c1-7-2-3-9-8(6-7)4-5-10-9;1-2-7-3-5-8-6-4-7;1-5-6(2,3)4;1-3-5-4-2;1-2-3;3*1-2/h2-6H,1H3;3-6H,2H2,1H3;5H2,1-4H3;3-5H2,1-2H3;2H,1H3;1-2H3;2*1H2
InChIKeyPCFDUCPOEZFLAY-UHFFFAOYSA-N
XLogP9.89
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane?
The IUPAC name of acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane (CID 143812727) is acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane.
What is the SMILES notation for acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane?
The canonical SMILES for acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane is C=O.C=O.CC.CC=O.CCC(C)(C)C.CCCCC.CCc1ccncc1.Cc1ccc2occc2c1.
What is the InChIKey of acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane?
The InChIKey is PCFDUCPOEZFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C7H9N.C6H14.C5H12.C2H4O.C2H6.2CH2O/c1-7-2-3-9-8(6-7)4-5-10-9;1-2-7-3-5-8-6-4-7;1-5-6(2,3)4;1-3-5-4-2;1-2-3;3*1-2/h2-6H,1H3;3-6H,2H2,1H3;5H2,1-4H3;3-5H2,1-2H3;2H,1H3;1-2H3;2*1H2.
What are the key properties of acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane?
acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane has a molecular weight of 531.82 g/mol, XLogP of 9.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane is sourced from PubChem (CID 143812727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).