3-ethyl-3-methyl-2-oxoheptadecanal

C20H38O2 — CID 87597101

IUPAC3-ethyl-3-methyl-2-oxoheptadecanal
SMILESCCCCCCCCCCCCCCC(C)(CC)C(=O)C=O
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(3,5-2)19(22)18-21/h18H,4-17H2,1-3H3
InChIKeyAAANSOUSZBZTTO-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.26
Rot. Bonds16

About 3-ethyl-3-methyl-2-oxoheptadecanal

3-ethyl-3-methyl-2-oxoheptadecanal (PubChem CID 87597101) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 3-ethyl-3-methyl-2-oxoheptadecanal.

Molecular Properties

Compound Name3-ethyl-3-methyl-2-oxoheptadecanal
PubChem CID87597101
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name3-ethyl-3-methyl-2-oxoheptadecanal
SMILESCCCCCCCCCCCCCCC(C)(CC)C(=O)C=O
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(3,5-2)19(22)18-21/h18H,4-17H2,1-3H3
InChIKeyAAANSOUSZBZTTO-UHFFFAOYSA-N
XLogP6.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-2-oxoheptadecanal?
The IUPAC name of 3-ethyl-3-methyl-2-oxoheptadecanal (CID 87597101) is 3-ethyl-3-methyl-2-oxoheptadecanal.
What is the SMILES notation for 3-ethyl-3-methyl-2-oxoheptadecanal?
The canonical SMILES for 3-ethyl-3-methyl-2-oxoheptadecanal is CCCCCCCCCCCCCCC(C)(CC)C(=O)C=O.
What is the InChIKey of 3-ethyl-3-methyl-2-oxoheptadecanal?
The InChIKey is AAANSOUSZBZTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20(3,5-2)19(22)18-21/h18H,4-17H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-2-oxoheptadecanal?
3-ethyl-3-methyl-2-oxoheptadecanal has a molecular weight of 310.52 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-2-oxoheptadecanal is sourced from PubChem (CID 87597101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).