methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate

C13H22O4 — CID 134855608

IUPACmethyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate
SMILESCOCOC/C(C)=C\CC/C(C)=C\C(=O)OC
InChIInChI=1S/C13H22O4/c1-11(8-13(14)16-4)6-5-7-12(2)9-17-10-15-3/h7-8H,5-6,9-10H2,1-4H3/b11-8-,12-7-
InChIKeyGTZHSVBDOIGTHD-HONFXZPPSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds8

About methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate

methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate (PubChem CID 134855608) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate
PubChem CID134855608
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate
SMILESCOCOC/C(C)=C\CC/C(C)=C\C(=O)OC
InChIInChI=1S/C13H22O4/c1-11(8-13(14)16-4)6-5-7-12(2)9-17-10-15-3/h7-8H,5-6,9-10H2,1-4H3/b11-8-,12-7-
InChIKeyGTZHSVBDOIGTHD-HONFXZPPSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl geranate
CID 5365910
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Methyl farnesoate
CID 5275508
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
Methyl nerate
CID 5365912
Methyl 3,7-dimethylocta-2,6-dienoate
CID 70917
Methyl 3-methyl-2-hexenoate
CID 574152
Methyl (Z,E)-farnesoate
CID 12527597
(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
CID 134897859
Octa-2,6-diene, 1,8-diacetoxy-2,6-dimethyl-
CID 5363800
(E)-3,7-Dimethylocta-2,6-dienyl ethyl carbonate
CID 11107057

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate (CID 134855608) is methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate is COCOC/C(C)=C\CC/C(C)=C\C(=O)OC.
What is the InChIKey of methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is GTZHSVBDOIGTHD-HONFXZPPSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(8-13(14)16-4)6-5-7-12(2)9-17-10-15-3/h7-8H,5-6,9-10H2,1-4H3/b11-8-,12-7-.
What are the key properties of methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate?
methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6Z)-8-(methoxymethoxy)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 134855608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).