4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate

C12H18O4 — CID 101147163

IUPAC4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate
SMILESCC(=O)OCCCCC1=CC1COC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-6-4-3-5-11-7-12(11)8-16-10(2)14/h7,12H,3-6,8H2,1-2H3
InChIKeyAYTDDQURYLEUBP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds7

About 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate

4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate (PubChem CID 101147163) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate.

Molecular Properties

Compound Name4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate
PubChem CID101147163
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate
SMILESCC(=O)OCCCCC1=CC1COC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-6-4-3-5-11-7-12(11)8-16-10(2)14/h7,12H,3-6,8H2,1-2H3
InChIKeyAYTDDQURYLEUBP-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(1S)-2-hexylcycloprop-2-en-1-yl]methyl acetate
CID 101205202
11-acetyloxyundecyl acetate
CID 87784419
4-(4-iodophenyl)butyl acetate
CID 67358099
4-(2-methylphenyl)butyl acetate
CID 145430143
6-(4-chlorophenyl)hexyl acetate
CID 139787467
cyclopropylmethyl acetate
CID 538333
7-[5-[(1R)-1-ethoxyethyl]cyclopenten-1-yl]heptyl acetate
CID 70536315
methane;4-methoxybutyl acetate
CID 160669604
copper;4-hydroxybutyl acetate
CID 174883849
4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
CID 58389492
5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl acetate
CID 102249128
2-acetyloxyethyl acetate;hexane
CID 137406148

Frequently Asked Questions

What is the IUPAC name of 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate?
The IUPAC name of 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate (CID 101147163) is 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate.
What is the SMILES notation for 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate?
The canonical SMILES for 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate is CC(=O)OCCCCC1=CC1COC(C)=O.
What is the InChIKey of 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate?
The InChIKey is AYTDDQURYLEUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)15-6-4-3-5-11-7-12(11)8-16-10(2)14/h7,12H,3-6,8H2,1-2H3.
What are the key properties of 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate?
4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate is sourced from PubChem (CID 101147163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).