(2E,5E)-7-ethoxyocta-2,5-dien-4-one

C10H16O2 — CID 10352079

IUPAC(2E,5E)-7-ethoxyocta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C=C/C(C)OCC
InChIInChI=1S/C10H16O2/c1-4-6-10(11)8-7-9(3)12-5-2/h4,6-9H,5H2,1-3H3/b6-4+,8-7+
InChIKeyPEFMMQKAWJKCQY-GFGVWQOPSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds5

About (2E,5E)-7-ethoxyocta-2,5-dien-4-one

(2E,5E)-7-ethoxyocta-2,5-dien-4-one (PubChem CID 10352079) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E,5E)-7-ethoxyocta-2,5-dien-4-one.

Molecular Properties

Compound Name(2E,5E)-7-ethoxyocta-2,5-dien-4-one
PubChem CID10352079
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E,5E)-7-ethoxyocta-2,5-dien-4-one
SMILESC/C=C/C(=O)/C=C/C(C)OCC
InChIInChI=1S/C10H16O2/c1-4-6-10(11)8-7-9(3)12-5-2/h4,6-9H,5H2,1-3H3/b6-4+,8-7+
InChIKeyPEFMMQKAWJKCQY-GFGVWQOPSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,3E)-6-ethoxy-3-ethylidenehept-4-en-2-one
CID 143046448
hepta-2,5-dien-4-one
CID 54179619
(2Z,5Z)-7-nitrosoocta-2,5-dien-4-one
CID 123336554
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
CID 10900753
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
ethyl 2-methylpent-3-enoate
CID 53428586
3-[ethoxy(methoxy)methyl]hexa-2,4-diene
CID 173460138
2-ethoxypropanoic acid;methane
CID 160636954
ethyl 1-oxobut-2-ene-1-sulfonate
CID 174815397
carbonic acid;1,1-diethoxyethane
CID 87827362
ethyl (E)-but-2-enoate;methanamine
CID 88817268
amino 2-ethoxypropanoate
CID 87914402

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-7-ethoxyocta-2,5-dien-4-one?
The IUPAC name of (2E,5E)-7-ethoxyocta-2,5-dien-4-one (CID 10352079) is (2E,5E)-7-ethoxyocta-2,5-dien-4-one.
What is the SMILES notation for (2E,5E)-7-ethoxyocta-2,5-dien-4-one?
The canonical SMILES for (2E,5E)-7-ethoxyocta-2,5-dien-4-one is C/C=C/C(=O)/C=C/C(C)OCC.
What is the InChIKey of (2E,5E)-7-ethoxyocta-2,5-dien-4-one?
The InChIKey is PEFMMQKAWJKCQY-GFGVWQOPSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-10(11)8-7-9(3)12-5-2/h4,6-9H,5H2,1-3H3/b6-4+,8-7+.
What are the key properties of (2E,5E)-7-ethoxyocta-2,5-dien-4-one?
(2E,5E)-7-ethoxyocta-2,5-dien-4-one has a molecular weight of 168.24 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-7-ethoxyocta-2,5-dien-4-one is sourced from PubChem (CID 10352079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).