1-butoxy-4-methylpentan-2-one

C10H20O2 — CID 174816705

IUPAC1-butoxy-4-methylpentan-2-one
SMILESCCCCOCC(=O)CC(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-12-8-10(11)7-9(2)3/h9H,4-8H2,1-3H3
InChIKeyDINRQDPHUOJLRF-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds7

About 1-butoxy-4-methylpentan-2-one

1-butoxy-4-methylpentan-2-one (PubChem CID 174816705) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-butoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-butoxy-4-methylpentan-2-one
PubChem CID174816705
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name1-butoxy-4-methylpentan-2-one
SMILESCCCCOCC(=O)CC(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-12-8-10(11)7-9(2)3/h9H,4-8H2,1-3H3
InChIKeyDINRQDPHUOJLRF-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methylbutoxy)propan-2-one
CID 43798539
1-Methoxy-4-methylpentan-2-one
CID 13108539
5-Methyloxan-3-one
CID 58049817
Ethyl 4-methyl-2-oxopentanoate
CID 117716
1-Methoxy-3-methyl-2-pentanone
CID 13108540
1-Ethoxy-4,4-dimethyl-2-pentanone
CID 316615
1-Ethoxy-4-methylpentan-2-one
CID 316620
(4,4-Dimethyl-2-oxopentyl) acetate
CID 57708336
2-(2-Fluoroethoxy)-2,4-dimethylpentan-3-one
CID 89692039
1-[(2-Methylpropan-2-yl)oxy]pentan-2-one
CID 12696216
(4-Methyl-2-oxopentyl) acetate
CID 15013182
1-Propoxypentan-2-one
CID 22951838

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-methylpentan-2-one?
The IUPAC name of 1-butoxy-4-methylpentan-2-one (CID 174816705) is 1-butoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-butoxy-4-methylpentan-2-one?
The canonical SMILES for 1-butoxy-4-methylpentan-2-one is CCCCOCC(=O)CC(C)C.
What is the InChIKey of 1-butoxy-4-methylpentan-2-one?
The InChIKey is DINRQDPHUOJLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-12-8-10(11)7-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 1-butoxy-4-methylpentan-2-one?
1-butoxy-4-methylpentan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-methylpentan-2-one is sourced from PubChem (CID 174816705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).