2-methyl-4-pentoxybut-1-en-1-one

C10H18O2 — CID 123837668

IUPAC2-methyl-4-pentoxybut-1-en-1-one
SMILESCCCCCOCCC(C)=C=O
InChIInChI=1S/C10H18O2/c1-3-4-5-7-12-8-6-10(2)9-11/h3-8H2,1-2H3
InChIKeyBVCHYXDSXRZSHQ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.36
Rot. Bonds7

About 2-methyl-4-pentoxybut-1-en-1-one

2-methyl-4-pentoxybut-1-en-1-one (PubChem CID 123837668) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methyl-4-pentoxybut-1-en-1-one.

Molecular Properties

Compound Name2-methyl-4-pentoxybut-1-en-1-one
PubChem CID123837668
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methyl-4-pentoxybut-1-en-1-one
SMILESCCCCCOCCC(C)=C=O
InChIInChI=1S/C10H18O2/c1-3-4-5-7-12-8-6-10(2)9-11/h3-8H2,1-2H3
InChIKeyBVCHYXDSXRZSHQ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentoxybut-1-en-1-one?
The IUPAC name of 2-methyl-4-pentoxybut-1-en-1-one (CID 123837668) is 2-methyl-4-pentoxybut-1-en-1-one.
What is the SMILES notation for 2-methyl-4-pentoxybut-1-en-1-one?
The canonical SMILES for 2-methyl-4-pentoxybut-1-en-1-one is CCCCCOCCC(C)=C=O.
What is the InChIKey of 2-methyl-4-pentoxybut-1-en-1-one?
The InChIKey is BVCHYXDSXRZSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-7-12-8-6-10(2)9-11/h3-8H2,1-2H3.
What are the key properties of 2-methyl-4-pentoxybut-1-en-1-one?
2-methyl-4-pentoxybut-1-en-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentoxybut-1-en-1-one is sourced from PubChem (CID 123837668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).