4-(3-methylbutyl)-1,3-dioxolan-2-one

C8H14O3 — CID 138595323

IUPAC4-(3-methylbutyl)-1,3-dioxolan-2-one
SMILESCC(C)CCC1COC(=O)O1
InChIInChI=1S/C8H14O3/c1-6(2)3-4-7-5-10-8(9)11-7/h6-7H,3-5H2,1-2H3
InChIKeyCKICWMMLWPPWOE-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.96
Rot. Bonds3

About 4-(3-methylbutyl)-1,3-dioxolan-2-one

4-(3-methylbutyl)-1,3-dioxolan-2-one (PubChem CID 138595323) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1,3-dioxolan-2-one
PubChem CID138595323
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-(3-methylbutyl)-1,3-dioxolan-2-one
SMILESCC(C)CCC1COC(=O)O1
InChIInChI=1S/C8H14O3/c1-6(2)3-4-7-5-10-8(9)11-7/h6-7H,3-5H2,1-2H3
InChIKeyCKICWMMLWPPWOE-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(3-methylbutyl)-1,3-dioxolan-2-one (CID 138595323) is 4-(3-methylbutyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(3-methylbutyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(3-methylbutyl)-1,3-dioxolan-2-one is CC(C)CCC1COC(=O)O1.
What is the InChIKey of 4-(3-methylbutyl)-1,3-dioxolan-2-one?
The InChIKey is CKICWMMLWPPWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)3-4-7-5-10-8(9)11-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-1,3-dioxolan-2-one?
4-(3-methylbutyl)-1,3-dioxolan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 138595323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).