5-methyl-1-propoxyhex-5-en-3-one

C10H18O2 — CID 105112574

IUPAC5-methyl-1-propoxyhex-5-en-3-one
SMILESC=C(C)CC(=O)CCOCCC
InChIInChI=1S/C10H18O2/c1-4-6-12-7-5-10(11)8-9(2)3/h2,4-8H2,1,3H3
InChIKeyGQDJDLOCKSEHRF-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds7

About 5-methyl-1-propoxyhex-5-en-3-one

5-methyl-1-propoxyhex-5-en-3-one (PubChem CID 105112574) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-methyl-1-propoxyhex-5-en-3-one.

Molecular Properties

Compound Name5-methyl-1-propoxyhex-5-en-3-one
PubChem CID105112574
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-methyl-1-propoxyhex-5-en-3-one
SMILESC=C(C)CC(=O)CCOCCC
InChIInChI=1S/C10H18O2/c1-4-6-12-7-5-10(11)8-9(2)3/h2,4-8H2,1,3H3
InChIKeyGQDJDLOCKSEHRF-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
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

5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
CID 103146804
1-(2,2-Difluoroethoxy)-5-methylhex-5-en-3-one
CID 103147075
1-(2,2-Difluoroethoxy)-5-methylideneheptan-3-one
CID 103147143
1-(2,2-Difluoroethoxy)-6-methylhept-6-en-3-one
CID 103147351
5-Methoxy-2-methylhex-1-en-3-one
CID 12576430
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905
2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
5-Ethoxy-2-methylpent-1-en-3-one
CID 87978048
7-Butoxy-2-ethoxyhept-1-en-4-one
CID 88273172
2-Methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
CID 88591198

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-propoxyhex-5-en-3-one?
The IUPAC name of 5-methyl-1-propoxyhex-5-en-3-one (CID 105112574) is 5-methyl-1-propoxyhex-5-en-3-one.
What is the SMILES notation for 5-methyl-1-propoxyhex-5-en-3-one?
The canonical SMILES for 5-methyl-1-propoxyhex-5-en-3-one is C=C(C)CC(=O)CCOCCC.
What is the InChIKey of 5-methyl-1-propoxyhex-5-en-3-one?
The InChIKey is GQDJDLOCKSEHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-12-7-5-10(11)8-9(2)3/h2,4-8H2,1,3H3.
What are the key properties of 5-methyl-1-propoxyhex-5-en-3-one?
5-methyl-1-propoxyhex-5-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propoxyhex-5-en-3-one is sourced from PubChem (CID 105112574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).