(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal

C13H22O3 — CID 59076121

IUPAC(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal
SMILESC=CC[C@H](C)[C@@H](CC(=O)C(C)(C)C=O)OC
InChIInChI=1S/C13H22O3/c1-6-7-10(2)11(16-5)8-12(15)13(3,4)9-14/h6,9-11H,1,7-8H2,2-5H3/t10-,11+/m0/s1
InChIKeyUSTYOPALCFMMER-WDEREUQCSA-N
MW226.32 g/mol
LogP2.40
Rot. Bonds8

About (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal

(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal (PubChem CID 59076121) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal.

Molecular Properties

Compound Name(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal
PubChem CID59076121
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal
SMILESC=CC[C@H](C)[C@@H](CC(=O)C(C)(C)C=O)OC
InChIInChI=1S/C13H22O3/c1-6-7-10(2)11(16-5)8-12(15)13(3,4)9-14/h6,9-11H,1,7-8H2,2-5H3/t10-,11+/m0/s1
InChIKeyUSTYOPALCFMMER-WDEREUQCSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.40
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'}

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Related Compounds

(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
5-Methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 20767046
(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 (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal?
The IUPAC name of (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal (CID 59076121) is (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal.
What is the SMILES notation for (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal?
The canonical SMILES for (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal is C=CC[C@H](C)[C@@H](CC(=O)C(C)(C)C=O)OC.
What is the InChIKey of (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal?
The InChIKey is USTYOPALCFMMER-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-10(2)11(16-5)8-12(15)13(3,4)9-14/h6,9-11H,1,7-8H2,2-5H3/t10-,11+/m0/s1.
What are the key properties of (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal?
(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal has a molecular weight of 226.32 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal is sourced from PubChem (CID 59076121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).