2-acetylhexanal

C8H14O2 — CID 12612516

IUPAC2-acetylhexanal
SMILESCCCCC(C=O)C(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-8(6-9)7(2)10/h6,8H,3-5H2,1-2H3
InChIKeyWSGFQESEXWMXEK-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.58
Rot. Bonds5

About 2-acetylhexanal

2-acetylhexanal (PubChem CID 12612516) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-acetylhexanal.

Molecular Properties

Compound Name2-acetylhexanal
PubChem CID12612516
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-acetylhexanal
SMILESCCCCC(C=O)C(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-8(6-9)7(2)10/h6,8H,3-5H2,1-2H3
InChIKeyWSGFQESEXWMXEK-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-prop-1-en-2-ylhexanal
CID 170850526
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ethyl 2-formylheptanoate
CID 13330717
2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
3-oxo-2-propylheptanal
CID 90932849
2-(1-hydroxyprop-1-enyl)heptanal
CID 174492764
acetic acid;nonan-5-ol
CID 53445479
2-[(Z)-dodec-7-enyl]-3-oxohexadec-4-enal
CID 173207875
3-ethenylnonan-2-one;nonadecan-2-one
CID 159197887
3-butylundecan-2-one
CID 10922232

Frequently Asked Questions

What is the IUPAC name of 2-acetylhexanal?
The IUPAC name of 2-acetylhexanal (CID 12612516) is 2-acetylhexanal.
What is the SMILES notation for 2-acetylhexanal?
The canonical SMILES for 2-acetylhexanal is CCCCC(C=O)C(C)=O.
What is the InChIKey of 2-acetylhexanal?
The InChIKey is WSGFQESEXWMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-8(6-9)7(2)10/h6,8H,3-5H2,1-2H3.
What are the key properties of 2-acetylhexanal?
2-acetylhexanal has a molecular weight of 142.20 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylhexanal is sourced from PubChem (CID 12612516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).