1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate

C14H24O8 — CID 175300180

IUPAC1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate
SMILESCC1COC(=O)O1.CCCCCOC(C)=O.O=C1OCCO1
InChIInChI=1S/C7H14O2.C4H6O3.C3H4O3/c1-3-4-5-6-9-7(2)8;1-3-2-6-4(5)7-3;4-3-5-1-2-6-3/h3-6H2,1-2H3;3H,2H2,1H3;1-2H2
InChIKeyHTWQSIOPLVABJJ-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.43
Rot. Bonds4

About 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate

1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate (PubChem CID 175300180) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate.

Molecular Properties

Compound Name1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate
PubChem CID175300180
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate
SMILESCC1COC(=O)O1.CCCCCOC(C)=O.O=C1OCCO1
InChIInChI=1S/C7H14O2.C4H6O3.C3H4O3/c1-3-4-5-6-9-7(2)8;1-3-2-6-4(5)7-3;4-3-5-1-2-6-3/h3-6H2,1-2H3;3H,2H2,1H3;1-2H2
InChIKeyHTWQSIOPLVABJJ-UHFFFAOYSA-N
XLogP2.43
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl carbonate;1,3-dioxolan-2-one;ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one
CID 174559201
ethyl carbamate;4-methyl-1,3-dioxolan-2-one
CID 174599772
ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one
CID 135304393
dimethyl carbonate;1,3-dioxolan-2-one;ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one;oxolan-2-one
CID 174573049
alumane;hexyl acetate
CID 174832794
magnesium;hydride;pentyl acetate
CID 174803356
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
2-ethoxyethanol;4-methyl-1,3-dioxolan-2-one
CID 174922759
1,3-dioxolan-2-one;heptane
CID 174901470
1,3-dioxolan-2-one;heptan-2-one
CID 160775913
ethanol;hexadecyl acetate
CID 87919670

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate?
The IUPAC name of 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate (CID 175300180) is 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate.
What is the SMILES notation for 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate?
The canonical SMILES for 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate is CC1COC(=O)O1.CCCCCOC(C)=O.O=C1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate?
The InChIKey is HTWQSIOPLVABJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C4H6O3.C3H4O3/c1-3-4-5-6-9-7(2)8;1-3-2-6-4(5)7-3;4-3-5-1-2-6-3/h3-6H2,1-2H3;3H,2H2,1H3;1-2H2.
What are the key properties of 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate?
1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate has a molecular weight of 320.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate is sourced from PubChem (CID 175300180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).