3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid

C22H30O6 — CID 85147114

IUPAC3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCCCCCCC(C)C=C(C)C=CC(=O)OC1C=CC(=O)OC1C=CC(=O)O
InChIInChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24)
InChIKeySZTWZPUAGRSHIP-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.13
Rot. Bonds11

About 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid

3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (PubChem CID 85147114) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
PubChem CID85147114
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCCCCCCC(C)C=C(C)C=CC(=O)OC1C=CC(=O)OC1C=CC(=O)O
InChIInChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24)
InChIKeySZTWZPUAGRSHIP-UHFFFAOYSA-N
XLogP4.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (CID 85147114) is 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is CCCCCCC(C)C=C(C)C=CC(=O)OC1C=CC(=O)OC1C=CC(=O)O.
What is the InChIKey of 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The InChIKey is SZTWZPUAGRSHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-dimethyldodeca-2,4-dienoyloxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 85147114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).