2,2,7-trimethyl-5-propoxyoct-7-en-4-one

C14H26O2 — CID 59143607

IUPAC2,2,7-trimethyl-5-propoxyoct-7-en-4-one
SMILESC=C(C)CC(OCCC)C(=O)CC(C)(C)C
InChIInChI=1S/C14H26O2/c1-7-8-16-13(9-11(2)3)12(15)10-14(4,5)6/h13H,2,7-10H2,1,3-6H3
InChIKeyXZOLAMYDGOFJAZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds7

About 2,2,7-trimethyl-5-propoxyoct-7-en-4-one

2,2,7-trimethyl-5-propoxyoct-7-en-4-one (PubChem CID 59143607) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2,7-trimethyl-5-propoxyoct-7-en-4-one.

Molecular Properties

Compound Name2,2,7-trimethyl-5-propoxyoct-7-en-4-one
PubChem CID59143607
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,2,7-trimethyl-5-propoxyoct-7-en-4-one
SMILESC=C(C)CC(OCCC)C(=O)CC(C)(C)C
InChIInChI=1S/C14H26O2/c1-7-8-16-13(9-11(2)3)12(15)10-14(4,5)6/h13H,2,7-10H2,1,3-6H3
InChIKeyXZOLAMYDGOFJAZ-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trimethyl-5-propoxyoct-7-en-4-one?
The IUPAC name of 2,2,7-trimethyl-5-propoxyoct-7-en-4-one (CID 59143607) is 2,2,7-trimethyl-5-propoxyoct-7-en-4-one.
What is the SMILES notation for 2,2,7-trimethyl-5-propoxyoct-7-en-4-one?
The canonical SMILES for 2,2,7-trimethyl-5-propoxyoct-7-en-4-one is C=C(C)CC(OCCC)C(=O)CC(C)(C)C.
What is the InChIKey of 2,2,7-trimethyl-5-propoxyoct-7-en-4-one?
The InChIKey is XZOLAMYDGOFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-8-16-13(9-11(2)3)12(15)10-14(4,5)6/h13H,2,7-10H2,1,3-6H3.
What are the key properties of 2,2,7-trimethyl-5-propoxyoct-7-en-4-one?
2,2,7-trimethyl-5-propoxyoct-7-en-4-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 2,2,7-trimethyl-5-propoxyoct-7-en-4-one is sourced from PubChem (CID 59143607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).