(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one

C11H18O2 — CID 143046448

IUPAC(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
SMILESC/C=C(\C=C/C(C)OCC)C(C)=O
InChIInChI=1S/C11H18O2/c1-5-11(10(4)12)8-7-9(3)13-6-2/h5,7-9H,6H2,1-4H3/b8-7-,11-5+
InChIKeyDSSYREWMUPFVPR-LTCQKBRTSA-N
MW182.26 g/mol
LogP2.50
Rot. Bonds5

About (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one

(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one (PubChem CID 143046448) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one.

Molecular Properties

Compound Name(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
PubChem CID143046448
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
SMILESC/C=C(\C=C/C(C)OCC)C(C)=O
InChIInChI=1S/C11H18O2/c1-5-11(10(4)12)8-7-9(3)13-6-2/h5,7-9H,6H2,1-4H3/b8-7-,11-5+
InChIKeyDSSYREWMUPFVPR-LTCQKBRTSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,5E)-7-ethoxyocta-2,5-dien-4-one
CID 10352079
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
CID 91250506
ethyl 2-methylpent-3-enoate
CID 53428586
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
5-ethoxy-4-methyl-5-oxopent-2-enoic acid
CID 54460089
(Z,4E)-7-amino-4-ethylideneoct-5-en-3-one
CID 143381633
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
CID 10900753
carbonic acid;1,1-diethoxyethane
CID 87827362
acetamide;1-ethoxyethanol
CID 175470032
(Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride
CID 143750483
3-ethylidene-2,6-dimethylocta-1,4-diene
CID 90690181
1,1-diethoxy-4-methylpent-3-en-2-one
CID 79496236

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one?
The IUPAC name of (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one (CID 143046448) is (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one.
What is the SMILES notation for (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one?
The canonical SMILES for (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one is C/C=C(\C=C/C(C)OCC)C(C)=O.
What is the InChIKey of (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one?
The InChIKey is DSSYREWMUPFVPR-LTCQKBRTSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-11(10(4)12)8-7-9(3)13-6-2/h5,7-9H,6H2,1-4H3/b8-7-,11-5+.
What are the key properties of (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one?
(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one is sourced from PubChem (CID 143046448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).