ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate

C13H20O3 — CID 143202116

IUPACethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
SMILESC=C/C=C(/OC(C)(C)C(=O)OCC)C(=C)C
InChIInChI=1S/C13H20O3/c1-7-9-11(10(3)4)16-13(5,6)12(14)15-8-2/h7,9H,1,3,8H2,2,4-6H3/b11-9+
InChIKeyJZTSOERCRXSEKM-PKNBQFBNSA-N
MW224.30 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate

ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate (PubChem CID 143202116) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
PubChem CID143202116
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
SMILESC=C/C=C(/OC(C)(C)C(=O)OCC)C(=C)C
InChIInChI=1S/C13H20O3/c1-7-9-11(10(3)4)16-13(5,6)12(14)15-8-2/h7,9H,1,3,8H2,2,4-6H3/b11-9+
InChIKeyJZTSOERCRXSEKM-PKNBQFBNSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Carbethoxypyran
CID 129813797
[(3E)-6-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261933
[(3E,5E)-hepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261934
[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261943
[(3E,5Z)-hepta-3,5-dien-2-yl] 2-methoxyacetate
CID 134994965
Ethyl 2-(2-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate
CID 70247179
Ethyl 2-(3-methoxycyclohexa-2,4-dien-1-yl)oxy-2-methylpropanoate
CID 70247190
methyl 2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanoate
CID 89884301
Ethyl 2-(2-methylidenepent-3-enoxy)acetate
CID 90819556
Methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate
CID 91411421
ethyl (2S)-2H-pyran-2-carboxylate
CID 91435005
Tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate
CID 91525459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
The IUPAC name of ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate (CID 143202116) is ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
The canonical SMILES for ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate is C=C/C=C(/OC(C)(C)C(=O)OCC)C(=C)C.
What is the InChIKey of ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
The InChIKey is JZTSOERCRXSEKM-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H20O3/c1-7-9-11(10(3)4)16-13(5,6)12(14)15-8-2/h7,9H,1,3,8H2,2,4-6H3/b11-9+.
What are the key properties of ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate has a molecular weight of 224.30 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate is sourced from PubChem (CID 143202116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).