[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate

C14H26O4 — CID 71722590

IUPAC[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate
SMILESC=C(C)C(CCC(C)OC(C)=O)CC(OC)OC
InChIInChI=1S/C14H26O4/c1-10(2)13(9-14(16-5)17-6)8-7-11(3)18-12(4)15/h11,13-14H,1,7-9H2,2-6H3
InChIKeyGHLXSRZBWJNUAS-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.92
Rot. Bonds9

About [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate

[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate (PubChem CID 71722590) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate
PubChem CID71722590
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate
SMILESC=C(C)C(CCC(C)OC(C)=O)CC(OC)OC
InChIInChI=1S/C14H26O4/c1-10(2)13(9-14(16-5)17-6)8-7-11(3)18-12(4)15/h11,13-14H,1,7-9H2,2-6H3
InChIKeyGHLXSRZBWJNUAS-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[5-(2,2-Dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate;(7,7-dimethoxy-5-propan-2-ylheptan-2-yl) acetate
CID 161050164
(3-Methyl-5-methylideneheptyl) acetate
CID 164909425
4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate
CID 10800206
3,6-Dimethylhept-6-enyl acetate
CID 92036925

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate?
The IUPAC name of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate (CID 71722590) is [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate.
What is the SMILES notation for [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate?
The canonical SMILES for [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate is C=C(C)C(CCC(C)OC(C)=O)CC(OC)OC.
What is the InChIKey of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate?
The InChIKey is GHLXSRZBWJNUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-10(2)13(9-14(16-5)17-6)8-7-11(3)18-12(4)15/h11,13-14H,1,7-9H2,2-6H3.
What are the key properties of [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate?
[5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate has a molecular weight of 258.36 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate is sourced from PubChem (CID 71722590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).