(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one

C9H16O3 — CID 25214409

IUPAC(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one
SMILESCCO/C=[13CH]/C(=O)[13CH2]COCC
InChIInChI=1S/C9H16O3/c1-3-11-7-5-9(10)6-8-12-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+/i5+1,6+1
InChIKeyFICUXUYVSNCWNL-AZEKHQJXSA-N
MW174.21 g/mol
LogP1.53
Rot. Bonds7

About (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one

(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one (PubChem CID 25214409) has the molecular formula C9H16O3 and a molecular weight of 174.21 g/mol. Its IUPAC name is (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one
PubChem CID25214409
Molecular FormulaC9H16O3
Molecular Weight174.21 g/mol
Exact Mass174.12
IUPAC Name(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one
SMILESCCO/C=[13CH]/C(=O)[13CH2]COCC
InChIInChI=1S/C9H16O3/c1-3-11-7-5-9(10)6-8-12-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+/i5+1,6+1
InChIKeyFICUXUYVSNCWNL-AZEKHQJXSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-pyran-4-one
CID 566735
1,6-Diethoxy-1,5-hexadiene-3,4-dione
CID 15212973
5-Methoxypent-1-en-3-one
CID 19814558
4,5-Dibutoxypent-4-en-2-one
CID 139599900
(E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 101348723
5-Propoxypent-1-en-3-one
CID 22964566
5-Butoxypent-1-en-3-one
CID 23534053
CID 56984155
CID 56984155
5-Propan-2-yloxypent-1-en-3-one
CID 57244368
5-(3-Oxopent-4-enoxy)pent-1-en-3-one
CID 57263299
5-Ethoxypent-1-en-3-one
CID 87978915
(2E)-2-(methoxymethylidene)pyran-4-one
CID 89353024

Frequently Asked Questions

What is the IUPAC name of (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one?
The IUPAC name of (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one (CID 25214409) is (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one.
What is the SMILES notation for (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one?
The canonical SMILES for (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one is CCO/C=[13CH]/C(=O)[13CH2]COCC.
What is the InChIKey of (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one?
The InChIKey is FICUXUYVSNCWNL-AZEKHQJXSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-11-7-5-9(10)6-8-12-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+/i5+1,6+1.
What are the key properties of (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one?
(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one has a molecular weight of 174.21 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one is sourced from PubChem (CID 25214409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).