ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate

C13H22O4 — CID 16757303

IUPACethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate
SMILESC=CC[C@H](/C(C)=C/C(=O)OCC)C(OC)OC
InChIInChI=1S/C13H22O4/c1-6-8-11(13(15-4)16-5)10(3)9-12(14)17-7-2/h6,9,11,13H,1,7-8H2,2-5H3/b10-9+/t11-/m1/s1
InChIKeyMNXFDIJJBNVBHC-PBQZMEPESA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds8

About ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate

ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate (PubChem CID 16757303) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate
PubChem CID16757303
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate
SMILESC=CC[C@H](/C(C)=C/C(=O)OCC)C(OC)OC
InChIInChI=1S/C13H22O4/c1-6-8-11(13(15-4)16-5)10(3)9-12(14)17-7-2/h6,9,11,13H,1,7-8H2,2-5H3/b10-9+/t11-/m1/s1
InChIKeyMNXFDIJJBNVBHC-PBQZMEPESA-N
XLogP2.31
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 ≤ 52.31
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate with MolForge

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Related Compounds

Lavandulyl Senecioate
CID 11264867
2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-
CID 6435040
5-Methyl-2-(prop-1-EN-2-YL)hex-4-EN-1-YL 3-methylbut-2-enoate
CID 15512841
2,6-Octadienoic acid, 3,7-dimethyl-, 2(or 3)-methylbutyl ester
CID 6437450
Ethyl 3,4,7-trimethylocta-2,6-dienoate
CID 3024977
Ethyl 3,4,7-trimethyl-2,6-octadienoate
CID 6366621
methyl (E,4S,5R)-4-ethyl-5-(methoxymethoxy)hex-2-enoate
CID 13215304
methyl (E)-5,5-dimethoxy-3-methylpent-2-enoate
CID 14926820
methyl (2Z,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
CID 25259707
methyl (2E,4R,5S)-5-(methoxymethoxy)-3,4-dimethylhepta-2,6-dienoate
CID 135040931
(2Z)-6,6-Dimethoxy-3-methyl-2-hexenyl acetate
CID 5366877
methyl (2E,6E)-3-(dimethoxymethyl)-7,11-dimethyldodeca-2,6,10-trienoate
CID 10913929

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate?
The IUPAC name of ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate (CID 16757303) is ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate?
The canonical SMILES for ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate is C=CC[C@H](/C(C)=C/C(=O)OCC)C(OC)OC.
What is the InChIKey of ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate?
The InChIKey is MNXFDIJJBNVBHC-PBQZMEPESA-N. The full InChI is InChI=1S/C13H22O4/c1-6-8-11(13(15-4)16-5)10(3)9-12(14)17-7-2/h6,9,11,13H,1,7-8H2,2-5H3/b10-9+/t11-/m1/s1.
What are the key properties of ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate?
ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R)-4-(dimethoxymethyl)-3-methylhepta-2,6-dienoate is sourced from PubChem (CID 16757303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).