2,2,4,5,6-pentamethyl-3-oxonon-8-enal

C14H24O2 — CID 20767031

IUPAC2,2,4,5,6-pentamethyl-3-oxonon-8-enal
SMILESC=CCC(C)C(C)C(C)C(=O)C(C)(C)C=O
InChIInChI=1S/C14H24O2/c1-7-8-10(2)11(3)12(4)13(16)14(5,6)9-15/h7,9-12H,1,8H2,2-6H3
InChIKeyJDMAVHFEDLGDQS-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.27
Rot. Bonds7

About 2,2,4,5,6-pentamethyl-3-oxonon-8-enal

2,2,4,5,6-pentamethyl-3-oxonon-8-enal (PubChem CID 20767031) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2,2,4,5,6-pentamethyl-3-oxonon-8-enal.

Molecular Properties

Compound Name2,2,4,5,6-pentamethyl-3-oxonon-8-enal
PubChem CID20767031
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2,2,4,5,6-pentamethyl-3-oxonon-8-enal
SMILESC=CCC(C)C(C)C(C)C(=O)C(C)(C)C=O
InChIInChI=1S/C14H24O2/c1-7-8-10(2)11(3)12(4)13(16)14(5,6)9-15/h7,9-12H,1,8H2,2-6H3
InChIKeyJDMAVHFEDLGDQS-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 59990587
2,2,4-trimethylhept-6-en-3-one
CID 130027108
(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal
CID 118221655
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid
CID 59891890
3,4-dimethylhept-6-en-2-amine
CID 131966570
4,5,6-trimethyloct-1-ene
CID 91354249
(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal
CID 143622188
(3R,4S)-2,3,4-trimethylhepta-1,6-diene
CID 144847395
praseodymium;(5R,6S)-1,1,5-trihydroxy-2,2,6-trimethylnon-8-en-3-one
CID 159779227
(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid
CID 146545497
6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
CID 87331636
(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
CID 22966988

Frequently Asked Questions

What is the IUPAC name of 2,2,4,5,6-pentamethyl-3-oxonon-8-enal?
The IUPAC name of 2,2,4,5,6-pentamethyl-3-oxonon-8-enal (CID 20767031) is 2,2,4,5,6-pentamethyl-3-oxonon-8-enal.
What is the SMILES notation for 2,2,4,5,6-pentamethyl-3-oxonon-8-enal?
The canonical SMILES for 2,2,4,5,6-pentamethyl-3-oxonon-8-enal is C=CCC(C)C(C)C(C)C(=O)C(C)(C)C=O.
What is the InChIKey of 2,2,4,5,6-pentamethyl-3-oxonon-8-enal?
The InChIKey is JDMAVHFEDLGDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-7-8-10(2)11(3)12(4)13(16)14(5,6)9-15/h7,9-12H,1,8H2,2-6H3.
What are the key properties of 2,2,4,5,6-pentamethyl-3-oxonon-8-enal?
2,2,4,5,6-pentamethyl-3-oxonon-8-enal has a molecular weight of 224.34 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5,6-pentamethyl-3-oxonon-8-enal is sourced from PubChem (CID 20767031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).