4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one

C12H22O3 — CID 134568410

IUPAC4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C12H22O3/c1-7-10(13)12(4,5)15-9-8-11(2,3)14-6/h7H,1,8-9H2,2-6H3
InChIKeyZSNDVVYHBKIDKS-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.35
Rot. Bonds7

About 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one

4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one (PubChem CID 134568410) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
PubChem CID134568410
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C12H22O3/c1-7-10(13)12(4,5)15-9-8-11(2,3)14-6/h7H,1,8-9H2,2-6H3
InChIKeyZSNDVVYHBKIDKS-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
The IUPAC name of 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one (CID 134568410) is 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
The InChIKey is ZSNDVVYHBKIDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-10(13)12(4,5)15-9-8-11(2,3)14-6/h7H,1,8-9H2,2-6H3.
What are the key properties of 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one has a molecular weight of 214.30 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one is sourced from PubChem (CID 134568410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).