4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one

C14H26O2 — CID 157483723

IUPAC4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one
SMILESC=C(CC)CCCOCCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-12(2)8-7-10-16-11-9-13(15)14(3,4)5/h2,6-11H2,1,3-5H3
InChIKeyIJQNLSZMONHGBM-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds8

About 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one

4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one (PubChem CID 157483723) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one
PubChem CID157483723
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one
SMILESC=C(CC)CCCOCCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-12(2)8-7-10-16-11-9-13(15)14(3,4)5/h2,6-11H2,1,3-5H3
InChIKeyIJQNLSZMONHGBM-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
1-(2,5-Dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one
CID 140688066
1-(2-Methoxyethoxy)-5-methylhex-5-en-3-one
CID 102927416
5-Methyl-1-propoxyhex-5-en-3-one
CID 105112574
1-Ethoxy-5-methylhex-5-en-3-one
CID 105112578

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one (CID 157483723) is 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one is C=C(CC)CCCOCCC(=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one?
The InChIKey is IJQNLSZMONHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-12(2)8-7-10-16-11-9-13(15)14(3,4)5/h2,6-11H2,1,3-5H3.
What are the key properties of 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one?
4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(4-methylidenehexoxy)pentan-3-one is sourced from PubChem (CID 157483723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).