3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one

C14H26O4 — CID 159902271

IUPAC3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one
SMILESC/C=C/C(=O)C(C)(C)OC.COC(C)(C)C(C)=O
InChIInChI=1S/C8H14O2.C6H12O2/c1-5-6-7(9)8(2,3)10-4;1-5(7)6(2,3)8-4/h5-6H,1-4H3;1-4H3/b6-5+;
InChIKeyNWCPZWKVZAGHKR-IPZCTEOASA-N
MW258.36 g/mol
LogP2.56
Rot. Bonds5

About 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one

3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one (PubChem CID 159902271) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one
PubChem CID159902271
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one
SMILESC/C=C/C(=O)C(C)(C)OC.COC(C)(C)C(C)=O
InChIInChI=1S/C8H14O2.C6H12O2/c1-5-6-7(9)8(2,3)10-4;1-5(7)6(2,3)8-4/h5-6H,1-4H3;1-4H3/b6-5+;
InChIKeyNWCPZWKVZAGHKR-IPZCTEOASA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one?
The IUPAC name of 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one (CID 159902271) is 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one.
What is the SMILES notation for 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one?
The canonical SMILES for 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one is C/C=C/C(=O)C(C)(C)OC.COC(C)(C)C(C)=O.
What is the InChIKey of 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one?
The InChIKey is NWCPZWKVZAGHKR-IPZCTEOASA-N. The full InChI is InChI=1S/C8H14O2.C6H12O2/c1-5-6-7(9)8(2,3)10-4;1-5(7)6(2,3)8-4/h5-6H,1-4H3;1-4H3/b6-5+;.
What are the key properties of 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one?
3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one has a molecular weight of 258.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 159902271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).