2-(2,2-diethoxyethyl)hexanal

C12H24O3 — CID 121007573

IUPAC2-(2,2-diethoxyethyl)hexanal
SMILESCCCCC(C=O)CC(OCC)OCC
InChIInChI=1S/C12H24O3/c1-4-7-8-11(10-13)9-12(14-5-2)15-6-3/h10-12H,4-9H2,1-3H3
InChIKeyJNFWZLPXHSICTE-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds10

About 2-(2,2-diethoxyethyl)hexanal

2-(2,2-diethoxyethyl)hexanal (PubChem CID 121007573) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)hexanal.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)hexanal
PubChem CID121007573
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-(2,2-diethoxyethyl)hexanal
SMILESCCCCC(C=O)CC(OCC)OCC
InChIInChI=1S/C12H24O3/c1-4-7-8-11(10-13)9-12(14-5-2)15-6-3/h10-12H,4-9H2,1-3H3
InChIKeyJNFWZLPXHSICTE-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;methane
CID 139299505
2-ethylhexanal;phosphane
CID 174518467
2-(sulfanylmethyl)hexanal
CID 527437
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373
2-(2-aminoethyl)heptanal
CID 163417417
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
2-(2-cyclopropylethyl)hexanal
CID 151203112
2-butyl-4-trimethylsilyloxyhept-6-enal
CID 57299910
2-ethylheptadecanal
CID 18629573
2-(6-chlorohexyl)dodecanal
CID 175197438
2-undecylpentadecanedial
CID 91207185

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)hexanal?
The IUPAC name of 2-(2,2-diethoxyethyl)hexanal (CID 121007573) is 2-(2,2-diethoxyethyl)hexanal.
What is the SMILES notation for 2-(2,2-diethoxyethyl)hexanal?
The canonical SMILES for 2-(2,2-diethoxyethyl)hexanal is CCCCC(C=O)CC(OCC)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)hexanal?
The InChIKey is JNFWZLPXHSICTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-7-8-11(10-13)9-12(14-5-2)15-6-3/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-(2,2-diethoxyethyl)hexanal?
2-(2,2-diethoxyethyl)hexanal has a molecular weight of 216.32 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)hexanal is sourced from PubChem (CID 121007573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).