2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one

C14H26O2 — CID 89105354

IUPAC2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one
SMILESC=CCC(CCOC(C)C)CC(=O)C(C)C
InChIInChI=1S/C14H26O2/c1-6-7-13(8-9-16-12(4)5)10-14(15)11(2)3/h6,11-13H,1,7-10H2,2-5H3
InChIKeyMXGDROQZGZSFOJ-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.61
Rot. Bonds9

About 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one

2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one (PubChem CID 89105354) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one
PubChem CID89105354
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one
SMILESC=CCC(CCOC(C)C)CC(=O)C(C)C
InChIInChI=1S/C14H26O2/c1-6-7-13(8-9-16-12(4)5)10-14(15)11(2)3/h6,11-13H,1,7-10H2,2-5H3
InChIKeyMXGDROQZGZSFOJ-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.61
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-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one?
The IUPAC name of 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one (CID 89105354) is 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one.
What is the SMILES notation for 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one?
The canonical SMILES for 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one is C=CCC(CCOC(C)C)CC(=O)C(C)C.
What is the InChIKey of 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one?
The InChIKey is MXGDROQZGZSFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-13(8-9-16-12(4)5)10-14(15)11(2)3/h6,11-13H,1,7-10H2,2-5H3.
What are the key properties of 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one?
2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one is sourced from PubChem (CID 89105354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).