methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate

C18H24O4 — CID 87903853

IUPACmethyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C1OCCO1
InChIInChI=1S/C18H24O4/c1-14(9-7-11-15(2)17(19)20-4)8-5-6-10-16(3)18-21-12-13-22-18/h5-11,18H,12-13H2,1-4H3
InChIKeyXDTRKLGEZRQJBM-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.48
Rot. Bonds6

About methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate

methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate (PubChem CID 87903853) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namemethyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
PubChem CID87903853
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C1OCCO1
InChIInChI=1S/C18H24O4/c1-14(9-7-11-15(2)17(19)20-4)8-5-6-10-16(3)18-21-12-13-22-18/h5-11,18H,12-13H2,1-4H3
InChIKeyXDTRKLGEZRQJBM-UHFFFAOYSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
The IUPAC name of methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate (CID 87903853) is methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate is COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C1OCCO1.
What is the InChIKey of methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
The InChIKey is XDTRKLGEZRQJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-14(9-7-11-15(2)17(19)20-4)8-5-6-10-16(3)18-21-12-13-22-18/h5-11,18H,12-13H2,1-4H3.
What are the key properties of methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate has a molecular weight of 304.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 87903853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).