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

C14H22O3 — CID 143202172

IUPACpropyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
SMILESC=C/C=C(/OC(C)(C)C(=O)OCCC)C(=C)C
InChIInChI=1S/C14H22O3/c1-7-9-12(11(3)4)17-14(5,6)13(15)16-10-8-2/h7,9H,1,3,8,10H2,2,4-6H3/b12-9+
InChIKeyBTIAVWKJMRFXJL-FMIVXFBMSA-N
MW238.33 g/mol
LogP3.38
Rot. Bonds7

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

propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate (PubChem CID 143202172) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate.

Molecular Properties

Compound Namepropyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
PubChem CID143202172
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namepropyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
SMILESC=C/C=C(/OC(C)(C)C(=O)OCCC)C(=C)C
InChIInChI=1S/C14H22O3/c1-7-9-12(11(3)4)17-14(5,6)13(15)16-10-8-2/h7,9H,1,3,8,10H2,2,4-6H3/b12-9+
InChIKeyBTIAVWKJMRFXJL-FMIVXFBMSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.38
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 propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
The IUPAC name of propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate (CID 143202172) is propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate.
What is the SMILES notation for propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
The canonical SMILES for propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate is C=C/C=C(/OC(C)(C)C(=O)OCCC)C(=C)C.
What is the InChIKey of propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
The InChIKey is BTIAVWKJMRFXJL-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H22O3/c1-7-9-12(11(3)4)17-14(5,6)13(15)16-10-8-2/h7,9H,1,3,8,10H2,2,4-6H3/b12-9+.
What are the key properties of propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate?
propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate has a molecular weight of 238.33 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate is sourced from PubChem (CID 143202172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).