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

C18H24O4 — CID 87903852

IUPACmethyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=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/b6-5+,9-7+,14-8+,15-11+,16-10-
InChIKeyXDTRKLGEZRQJBM-YUXQFCBXSA-N
MW304.39 g/mol
LogP3.48
Rot. Bonds6

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

methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate (PubChem CID 87903852) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
PubChem CID87903852
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=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/b6-5+,9-7+,14-8+,15-11+,16-10-
InChIKeyXDTRKLGEZRQJBM-YUXQFCBXSA-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 (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
The IUPAC name of methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate (CID 87903852) is methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate is COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(/C)C1OCCO1.
What is the InChIKey of methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
The InChIKey is XDTRKLGEZRQJBM-YUXQFCBXSA-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/b6-5+,9-7+,14-8+,15-11+,16-10-.
What are the key properties of methyl (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate?
methyl (2E,4E,6E,8E,10Z)-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 (2E,4E,6E,8E,10Z)-11-(1,3-dioxolan-2-yl)-2,6-dimethyldodeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 87903852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).