5-butoxy-2-methylpent-1-en-3-one

C10H18O2 — CID 158875408

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

About 5-butoxy-2-methylpent-1-en-3-one

5-butoxy-2-methylpent-1-en-3-one (PubChem CID 158875408) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-butoxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-butoxy-2-methylpent-1-en-3-one
PubChem CID158875408
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-butoxy-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCCC
InChIInChI=1S/C10H18O2/c1-4-5-7-12-8-6-10(11)9(2)3/h2,4-8H2,1,3H3
InChIKeyHSCZPMLGRQEROM-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acetaldehyde bis(2-methacryloylethyl) acetal
CID 129739921
2-Methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 103146762
5-(2,2-Difluoroethoxy)-2-methylpent-1-en-3-one
CID 103147026
5-Methoxy-2-methylhex-1-en-3-one
CID 12576430
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
5-Methoxy-2-methylpent-1-en-3-one
CID 14907390
5-Methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
4H-Pyran-4-one, 2,3-dihydro-5-methyl-
CID 45117283
2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
CID 58422049
CID 58422049
(4-Methyl-3-oxopent-4-enyl) cyanate
CID 58468589

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-methylpent-1-en-3-one?
The IUPAC name of 5-butoxy-2-methylpent-1-en-3-one (CID 158875408) is 5-butoxy-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-butoxy-2-methylpent-1-en-3-one?
The canonical SMILES for 5-butoxy-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOCCCC.
What is the InChIKey of 5-butoxy-2-methylpent-1-en-3-one?
The InChIKey is HSCZPMLGRQEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-7-12-8-6-10(11)9(2)3/h2,4-8H2,1,3H3.
What are the key properties of 5-butoxy-2-methylpent-1-en-3-one?
5-butoxy-2-methylpent-1-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-butoxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 158875408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).