butane;1,3-dioxole

C7H14O2 — CID 160808725

IUPACbutane;1,3-dioxole
SMILESC1=COCO1.CCCC
InChIInChI=1S/C4H10.C3H4O2/c1-3-4-2;1-2-5-3-4-1/h3-4H2,1-2H3;1-2H,3H2
InChIKeySEAQFYVANOJESV-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.27
Rot. Bonds1

About butane;1,3-dioxole

butane;1,3-dioxole (PubChem CID 160808725) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is butane;1,3-dioxole.

Molecular Properties

Compound Namebutane;1,3-dioxole
PubChem CID160808725
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namebutane;1,3-dioxole
SMILESC1=COCO1.CCCC
InChIInChI=1S/C4H10.C3H4O2/c1-3-4-2;1-2-5-3-4-1/h3-4H2,1-2H3;1-2H,3H2
InChIKeySEAQFYVANOJESV-UHFFFAOYSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butane;1,3-dioxole?
The IUPAC name of butane;1,3-dioxole (CID 160808725) is butane;1,3-dioxole.
What is the SMILES notation for butane;1,3-dioxole?
The canonical SMILES for butane;1,3-dioxole is C1=COCO1.CCCC.
What is the InChIKey of butane;1,3-dioxole?
The InChIKey is SEAQFYVANOJESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H4O2/c1-3-4-2;1-2-5-3-4-1/h3-4H2,1-2H3;1-2H,3H2.
What are the key properties of butane;1,3-dioxole?
butane;1,3-dioxole has a molecular weight of 130.19 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,3-dioxole is sourced from PubChem (CID 160808725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).