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

C15H28O2 — CID 123813702

IUPAC4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(C)CC
InChIInChI=1S/C15H28O2/c1-8-14(5,6)10-11-17-15(7,9-2)13(16)12(3)4/h3,8-11H2,1-2,4-7H3
InChIKeyHNRSAQBPAFHRSM-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.14
Rot. Bonds8

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

4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one (PubChem CID 123813702) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one
PubChem CID123813702
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)(C)CC
InChIInChI=1S/C15H28O2/c1-8-14(5,6)10-11-17-15(7,9-2)13(16)12(3)4/h3,8-11H2,1-2,4-7H3
InChIKeyHNRSAQBPAFHRSM-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.14
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-dimethylhex-1-en-3-one?
The IUPAC name of 4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one (CID 123813702) is 4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one?
The canonical SMILES for 4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one is C=C(C)C(=O)C(C)(CC)OCCC(C)(C)CC.
What is the InChIKey of 4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one?
The InChIKey is HNRSAQBPAFHRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-8-14(5,6)10-11-17-15(7,9-2)13(16)12(3)4/h3,8-11H2,1-2,4-7H3.
What are the key properties of 4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one?
4-(3,3-dimethylpentoxy)-2,4-dimethylhex-1-en-3-one has a molecular weight of 240.39 g/mol, XLogP of 4.14, 8 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-dimethylhex-1-en-3-one is sourced from PubChem (CID 123813702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).