methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate

C17H28O6 — CID 11438868

IUPACmethyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)[C@@H](CC(OC)OC)C[C@H](OC(C)=O)/C(C)=C/C(=O)OC
InChIInChI=1S/C17H28O6/c1-11(2)14(10-17(21-6)22-7)9-15(23-13(4)18)12(3)8-16(19)20-5/h8,14-15,17H,1,9-10H2,2-7H3/b12-8+/t14-,15+/m1/s1
InChIKeyLEKYRDHBEDBDSV-QQAGXBGCSA-N
MW328.41 g/mol
LogP2.63
Rot. Bonds10

About methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate

methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate (PubChem CID 11438868) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate
PubChem CID11438868
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namemethyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)[C@@H](CC(OC)OC)C[C@H](OC(C)=O)/C(C)=C/C(=O)OC
InChIInChI=1S/C17H28O6/c1-11(2)14(10-17(21-6)22-7)9-15(23-13(4)18)12(3)8-16(19)20-5/h8,14-15,17H,1,9-10H2,2-7H3/b12-8+/t14-,15+/m1/s1
InChIKeyLEKYRDHBEDBDSV-QQAGXBGCSA-N
XLogP2.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

ethyl (E,4R)-4-cyclohexyl-4-(oxan-2-yloxy)but-2-enoate
CID 135005484
ethyl (Z,4R)-4-cyclohexyl-4-(oxan-2-yloxy)but-2-enoate
CID 135077407
methyl (2E,4S,6R)-6-(2,2-dimethoxyethyl)-4-hydroxy-3,7-dimethylocta-2,7-dienoate
CID 15512036
[(2Z)-3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
CID 23341461
[3-(Acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
CID 54292906
2-[6-methyl-7-(oxan-2-yloxy)octyl]-2H-furan-5-one
CID 58370758
[3-(Acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate
CID 70593294
[(2E)-3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
CID 86736715
1-Hydroxypropyl 3-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoate
CID 141437083
[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 141603917
Ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate
CID 173460303
ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate
CID 10519332

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate (CID 11438868) is methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate is C=C(C)[C@@H](CC(OC)OC)C[C@H](OC(C)=O)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate?
The InChIKey is LEKYRDHBEDBDSV-QQAGXBGCSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)14(10-17(21-6)22-7)9-15(23-13(4)18)12(3)8-16(19)20-5/h8,14-15,17H,1,9-10H2,2-7H3/b12-8+/t14-,15+/m1/s1.
What are the key properties of methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate?
methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate has a molecular weight of 328.41 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate is sourced from PubChem (CID 11438868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).