[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate

C28H54O8 — CID 161050164

IUPAC[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate
SMILESC=C(C)C(CCC(C)OC(C)=O)CC(OC)OC.COC(CC(CCC(C)OC(C)=O)C(C)C)OC
InChIInChI=1S/C14H28O4.C14H26O4/c2*1-10(2)13(9-14(16-5)17-6)8-7-11(3)18-12(4)15/h10-11,13-14H,7-9H2,1-6H3;11,13-14H,1,7-9H2,2-6H3
InChIKeyUCALOPHENXEQCC-UHFFFAOYSA-N
MW518.73 g/mol
LogP5.92
Rot. Bonds18

About [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate

[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate (PubChem CID 161050164) has the molecular formula C28H54O8 and a molecular weight of 518.73 g/mol. Its IUPAC name is [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate.

Molecular Properties

Compound Name[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate
PubChem CID161050164
Molecular FormulaC28H54O8
Molecular Weight518.73 g/mol
Exact Mass518.38
IUPAC Name[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate
SMILESC=C(C)C(CCC(C)OC(C)=O)CC(OC)OC.COC(CC(CCC(C)OC(C)=O)C(C)C)OC
InChIInChI=1S/C14H28O4.C14H26O4/c2*1-10(2)13(9-14(16-5)17-6)8-7-11(3)18-12(4)15/h10-11,13-14H,7-9H2,1-6H3;11,13-14H,1,7-9H2,2-6H3
InChIKeyUCALOPHENXEQCC-UHFFFAOYSA-N
XLogP5.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate?
The IUPAC name of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate (CID 161050164) is [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate.
What is the SMILES notation for [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate?
The canonical SMILES for [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate is C=C(C)C(CCC(C)OC(C)=O)CC(OC)OC.COC(CC(CCC(C)OC(C)=O)C(C)C)OC.
What is the InChIKey of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate?
The InChIKey is UCALOPHENXEQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4.C14H26O4/c2*1-10(2)13(9-14(16-5)17-6)8-7-11(3)18-12(4)15/h10-11,13-14H,7-9H2,1-6H3;11,13-14H,1,7-9H2,2-6H3.
What are the key properties of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate?
[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate has a molecular weight of 518.73 g/mol, XLogP of 5.92, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate is sourced from PubChem (CID 161050164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).