ethyl (E)-3-methoxyhept-2-enoate

C10H18O3 — CID 139263407

IUPACethyl (E)-3-methoxyhept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)OC
InChIInChI=1S/C10H18O3/c1-4-6-7-9(12-3)8-10(11)13-5-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyQOYTWBAQMUPREQ-CMDGGOBGSA-N
MW186.25 g/mol
LogP2.27
Rot. Bonds6

About ethyl (E)-3-methoxyhept-2-enoate

ethyl (E)-3-methoxyhept-2-enoate (PubChem CID 139263407) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl (E)-3-methoxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methoxyhept-2-enoate
PubChem CID139263407
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl (E)-3-methoxyhept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)OC
InChIInChI=1S/C10H18O3/c1-4-6-7-9(12-3)8-10(11)13-5-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyQOYTWBAQMUPREQ-CMDGGOBGSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Hexyl 2-hexenoate, (2E)-
CID 6435861
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Butyl oct-2-enoate
CID 93661
Butyl hex-2-enoate
CID 575426
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
Alpha,beta-acariolide
CID 11041080
Butyl (2E)-2-hexenoate
CID 5370502
2-Octenoic acid, butyl ester
CID 6427116
2H-Pyran-2-one, 4-methoxy-6-propyl-
CID 11286684
(3E,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
CID 134897859

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methoxyhept-2-enoate?
The IUPAC name of ethyl (E)-3-methoxyhept-2-enoate (CID 139263407) is ethyl (E)-3-methoxyhept-2-enoate.
What is the SMILES notation for ethyl (E)-3-methoxyhept-2-enoate?
The canonical SMILES for ethyl (E)-3-methoxyhept-2-enoate is CCCC/C(=C\C(=O)OCC)OC.
What is the InChIKey of ethyl (E)-3-methoxyhept-2-enoate?
The InChIKey is QOYTWBAQMUPREQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-7-9(12-3)8-10(11)13-5-2/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of ethyl (E)-3-methoxyhept-2-enoate?
ethyl (E)-3-methoxyhept-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methoxyhept-2-enoate is sourced from PubChem (CID 139263407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).