12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid

C16H20O4 — CID 162916970

IUPAC12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
SMILESCOC(=O)C=CC(C)=CC=CC(C)=CC(C)=CC(=O)O
InChIInChI=1S/C16H20O4/c1-12(8-9-16(19)20-4)6-5-7-13(2)10-14(3)11-15(17)18/h5-11H,1-4H3,(H,17,18)
InChIKeyODVDUKZVQSCKTM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.20
Rot. Bonds6

About 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid

12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid (PubChem CID 162916970) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
PubChem CID162916970
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
SMILESCOC(=O)C=CC(C)=CC=CC(C)=CC(C)=CC(=O)O
InChIInChI=1S/C16H20O4/c1-12(8-9-16(19)20-4)6-5-7-13(2)10-14(3)11-15(17)18/h5-11H,1-4H3,(H,17,18)
InChIKeyODVDUKZVQSCKTM-UHFFFAOYSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

18-methoxy-4,8,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 163060981
(2E,4Z,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 175795333
(2Z,4E,6Z,8E,10Z,12E,14Z,16Z,18Z)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 92532880
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
CID 102353211
methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
CID 135011954
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate
CID 15285539
3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid
CID 54362744
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid?
The IUPAC name of 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid (CID 162916970) is 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid is COC(=O)C=CC(C)=CC=CC(C)=CC(C)=CC(=O)O.
What is the InChIKey of 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid?
The InChIKey is ODVDUKZVQSCKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(8-9-16(19)20-4)6-5-7-13(2)10-14(3)11-15(17)18/h5-11H,1-4H3,(H,17,18).
What are the key properties of 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid?
12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 162916970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).