(3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one

C14H24O3 — CID 25062352

IUPAC(3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one
SMILESCCCCC/C(=C\CC1(C)OCCO1)C(C)=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h8H,4-7,9-11H2,1-3H3/b13-8+
InChIKeyOQBGXGWYMNRZEA-MDWZMJQESA-N
MW240.34 g/mol
LogP3.24
Rot. Bonds7

About (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one

(3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one (PubChem CID 25062352) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one.

Molecular Properties

Compound Name(3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one
PubChem CID25062352
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one
SMILESCCCCC/C(=C\CC1(C)OCCO1)C(C)=O
InChIInChI=1S/C14H24O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h8H,4-7,9-11H2,1-3H3/b13-8+
InChIKeyOQBGXGWYMNRZEA-MDWZMJQESA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxaspiro[4.5]dec-7-ene-7-carbaldehyde
CID 359537
(E)-3-((tetrahydrofuran-3-yl)methylene)octan-2-one
CID 25062089
2-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]cyclopent-2-en-1-one
CID 13675189
2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one
CID 14035236
4,4-Ethylendioxy-1-(5-oxohexanoyl)cyclohexene
CID 13874342
1-Acetyl-4,4-ethylenedioxycyclohexene
CID 14165944
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-2-en-4-one
CID 22971580
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodec-2-en-4-one
CID 59040503
(2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one
CID 59465243
(2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]cycloheptan-1-one
CID 59465351
3-(Oxolan-3-ylmethylidene)octan-2-one
CID 68451487
3-[2-(2-Methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one
CID 68452277

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one?
The IUPAC name of (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one (CID 25062352) is (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one.
What is the SMILES notation for (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one?
The canonical SMILES for (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one is CCCCC/C(=C\CC1(C)OCCO1)C(C)=O.
What is the InChIKey of (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one?
The InChIKey is OQBGXGWYMNRZEA-MDWZMJQESA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h8H,4-7,9-11H2,1-3H3/b13-8+.
What are the key properties of (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one?
(3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]octan-2-one is sourced from PubChem (CID 25062352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).