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

C15H26O3 — CID 20767046

IUPAC5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
SMILESC=CCC(C)(C)C(OC)C(C)C(=O)C(C)(C)C=O
InChIInChI=1S/C15H26O3/c1-8-9-14(3,4)13(18-7)11(2)12(17)15(5,6)10-16/h8,10-11,13H,1,9H2,2-7H3
InChIKeyKOJFMZPTLNXJGW-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.03
Rot. Bonds8

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

5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal (PubChem CID 20767046) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal.

Molecular Properties

Compound Name5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
PubChem CID20767046
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
SMILESC=CCC(C)(C)C(OC)C(C)C(=O)C(C)(C)C=O
InChIInChI=1S/C15H26O3/c1-8-9-14(3,4)13(18-7)11(2)12(17)15(5,6)10-16/h8,10-11,13H,1,9H2,2-7H3
InChIKeyKOJFMZPTLNXJGW-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal
CID 59076121
(4R)-5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 59990587
(4R,5S,6S)-5-methoxy-2,2,4,6-tetramethyl-3-oxonon-8-enal
CID 60066593
2-Methyl-5-propan-2-yloxynon-8-enal
CID 139996371
3-Methoxy-2-methyloct-7-enal
CID 139996378
methane;(4R)-5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 157362945
methane;(4R)-5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 160707559
(5R)-5-[(1S)-1-methoxyethyl]undec-1-en-4-one
CID 10537256
(5R)-5-[(1R)-1-methoxyethyl]undec-1-en-4-one
CID 10775643
(5S)-5-[(1S)-1-methoxyethyl]undec-1-en-4-one
CID 101993201
(5S)-5-[(1R)-1-methoxyethyl]undec-1-en-4-one
CID 101993202
(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one
CID 102142956

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal?
The IUPAC name of 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal (CID 20767046) is 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal.
What is the SMILES notation for 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal?
The canonical SMILES for 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal is C=CCC(C)(C)C(OC)C(C)C(=O)C(C)(C)C=O.
What is the InChIKey of 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal?
The InChIKey is KOJFMZPTLNXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-8-9-14(3,4)13(18-7)11(2)12(17)15(5,6)10-16/h8,10-11,13H,1,9H2,2-7H3.
What are the key properties of 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal?
5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal has a molecular weight of 254.37 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal is sourced from PubChem (CID 20767046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).