11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid

C20H24O5 — CID 163110607

IUPAC11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
SMILESCOc1cc(C(C)=CC(C)CC=CC=CC=CC(=O)O)oc(=O)c1C
InChIInChI=1S/C20H24O5/c1-14(10-8-6-5-7-9-11-19(21)22)12-15(2)17-13-18(24-4)16(3)20(23)25-17/h5-9,11-14H,10H2,1-4H3,(H,21,22)
InChIKeyKVKQQUOEVVLXNW-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.14
Rot. Bonds8

About 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid

11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid (PubChem CID 163110607) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid.

Molecular Properties

Compound Name11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
PubChem CID163110607
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
SMILESCOc1cc(C(C)=CC(C)CC=CC=CC=CC(=O)O)oc(=O)c1C
InChIInChI=1S/C20H24O5/c1-14(10-8-6-5-7-9-11-19(21)22)12-15(2)17-13-18(24-4)16(3)20(23)25-17/h5-9,11-14H,10H2,1-4H3,(H,21,22)
InChIKeyKVKQQUOEVVLXNW-UHFFFAOYSA-N
XLogP4.14
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 75061205
4-methoxy-3-methyl-6-[(E,4R)-4-methylhex-2-en-2-yl]pyran-2-one
CID 163072280
(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
CID 163060152
4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)pyran-2-one
CID 162940800
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 135563708
6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959203
6-[(Z)-1-(2,3-dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 102217554
6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959204
(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 100623149
2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
CID 146682271
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
CID 53483953

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid?
The IUPAC name of 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid (CID 163110607) is 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid.
What is the SMILES notation for 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid?
The canonical SMILES for 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid is COc1cc(C(C)=CC(C)CC=CC=CC=CC(=O)O)oc(=O)c1C.
What is the InChIKey of 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid?
The InChIKey is KVKQQUOEVVLXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-14(10-8-6-5-7-9-11-19(21)22)12-15(2)17-13-18(24-4)16(3)20(23)25-17/h5-9,11-14H,10H2,1-4H3,(H,21,22).
What are the key properties of 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid?
11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid is sourced from PubChem (CID 163110607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).