methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate

C17H30O4 — CID 71028727

IUPACmethyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate
SMILESCCC(C)(CCC(C)/C=C/CC1(C)OCCO1)C(=O)OC
InChIInChI=1S/C17H30O4/c1-6-16(3,15(18)19-5)11-9-14(2)8-7-10-17(4)20-12-13-21-17/h7-8,14H,6,9-13H2,1-5H3/b8-7+
InChIKeySOFPPLZOERKWIC-BQYQJAHWSA-N
MW298.42 g/mol
LogP3.70
Rot. Bonds8

About methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate

methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate (PubChem CID 71028727) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate
PubChem CID71028727
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate
SMILESCCC(C)(CCC(C)/C=C/CC1(C)OCCO1)C(=O)OC
InChIInChI=1S/C17H30O4/c1-6-16(3,15(18)19-5)11-9-14(2)8-7-10-17(4)20-12-13-21-17/h7-8,14H,6,9-13H2,1-5H3/b8-7+
InChIKeySOFPPLZOERKWIC-BQYQJAHWSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate?
The IUPAC name of methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate (CID 71028727) is methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate.
What is the SMILES notation for methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate?
The canonical SMILES for methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate is CCC(C)(CCC(C)/C=C/CC1(C)OCCO1)C(=O)OC.
What is the InChIKey of methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate?
The InChIKey is SOFPPLZOERKWIC-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-16(3,15(18)19-5)11-9-14(2)8-7-10-17(4)20-12-13-21-17/h7-8,14H,6,9-13H2,1-5H3/b8-7+.
What are the key properties of methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate?
methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-6-enoate is sourced from PubChem (CID 71028727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).