(3Z,5E)-octa-3,5-dien-2-one

C8H12O — CID 6428552

IUPAC(3Z,5E)-octa-3,5-dien-2-one
SMILESCC/C=C/C=C\C(C)=O
InChIInChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6-
InChIKeyLWRKMRFJEUFXIB-DEQVHDEQSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds3

About (3Z,5E)-octa-3,5-dien-2-one

(3Z,5E)-octa-3,5-dien-2-one (PubChem CID 6428552) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3Z,5E)-octa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-octa-3,5-dien-2-one
PubChem CID6428552
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3Z,5E)-octa-3,5-dien-2-one
SMILESCC/C=C/C=C\C(C)=O
InChIInChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6-
InChIKeyLWRKMRFJEUFXIB-DEQVHDEQSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(3E)-nona-3,5-dien-2-one
CID 131243861
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
nona-3,5-diene-2,7-dione
CID 74986099
(4E,6E)-2,2-dimethylnona-4,6-dien-3-one
CID 88588845
(5E)-octa-3,5-diene
CID 173104147
hexane;hex-3-en-2-one
CID 159035878
ethyl hepta-2,4-dienoate
CID 54483010
(3E,5E,7E)-trideca-3,5,7-trien-2-one
CID 118922947
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-octa-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-octa-3,5-dien-2-one (CID 6428552) is (3Z,5E)-octa-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-octa-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-octa-3,5-dien-2-one is CC/C=C/C=C\C(C)=O.
What is the InChIKey of (3Z,5E)-octa-3,5-dien-2-one?
The InChIKey is LWRKMRFJEUFXIB-DEQVHDEQSA-N. The full InChI is InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6-.
What are the key properties of (3Z,5E)-octa-3,5-dien-2-one?
(3Z,5E)-octa-3,5-dien-2-one has a molecular weight of 124.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-octa-3,5-dien-2-one is sourced from PubChem (CID 6428552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).