4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one

C14H26O2 — CID 89095485

IUPAC4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCC(C)(C)CC
InChIInChI=1S/C14H26O2/c1-8-13(4,5)9-10-16-14(6,7)12(15)11(2)3/h2,8-10H2,1,3-7H3
InChIKeyZIGPVVBMPNROKU-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds7

About 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one

4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one (PubChem CID 89095485) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one
PubChem CID89095485
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCC(C)(C)CC
InChIInChI=1S/C14H26O2/c1-8-13(4,5)9-10-16-14(6,7)12(15)11(2)3/h2,8-10H2,1,3-7H3
InChIKeyZIGPVVBMPNROKU-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one?
The IUPAC name of 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one (CID 89095485) is 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one?
The canonical SMILES for 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one is C=C(C)C(=O)C(C)(C)OCCC(C)(C)CC.
What is the InChIKey of 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one?
The InChIKey is ZIGPVVBMPNROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-8-13(4,5)9-10-16-14(6,7)12(15)11(2)3/h2,8-10H2,1,3-7H3.
What are the key properties of 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one?
4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpentoxy)-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 89095485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).