3-butan-2-yl-3H-dioxole;propane

C10H20O2 — CID 158632811

IUPAC3-butan-2-yl-3H-dioxole;propane
SMILESCCC.CCC(C)C1C=COO1
InChIInChI=1S/C7H12O2.C3H8/c1-3-6(2)7-4-5-8-9-7;1-3-2/h4-7H,3H2,1-2H3;3H2,1-2H3
InChIKeyHZKCDCUXHVZWQJ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.29
Rot. Bonds2

About 3-butan-2-yl-3H-dioxole;propane

3-butan-2-yl-3H-dioxole;propane (PubChem CID 158632811) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-butan-2-yl-3H-dioxole;propane.

Molecular Properties

Compound Name3-butan-2-yl-3H-dioxole;propane
PubChem CID158632811
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-butan-2-yl-3H-dioxole;propane
SMILESCCC.CCC(C)C1C=COO1
InChIInChI=1S/C7H12O2.C3H8/c1-3-6(2)7-4-5-8-9-7;1-3-2/h4-7H,3H2,1-2H3;3H2,1-2H3
InChIKeyHZKCDCUXHVZWQJ-UHFFFAOYSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5S)-3,4-dimethyl-5-methylperoxyhepta-1,6-diene
CID 134979643
3-butan-2-yl-3H-dioxole
CID 18341890
3-propan-2-yl-3H-dioxole
CID 20201805
5-Methoxy-4-(methoxymethyl)hex-1-ene
CID 89049171
3-Methylpent-1-enylperoxycyclobutane
CID 150568679
4-(2-Methylbutan-2-ylperoxymethyl)hepta-1,6-diene
CID 173265051
(3R,4S)-3-methyl-4-prop-2-enyldioxolane
CID 14417010

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-3H-dioxole;propane?
The IUPAC name of 3-butan-2-yl-3H-dioxole;propane (CID 158632811) is 3-butan-2-yl-3H-dioxole;propane.
What is the SMILES notation for 3-butan-2-yl-3H-dioxole;propane?
The canonical SMILES for 3-butan-2-yl-3H-dioxole;propane is CCC.CCC(C)C1C=COO1.
What is the InChIKey of 3-butan-2-yl-3H-dioxole;propane?
The InChIKey is HZKCDCUXHVZWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C3H8/c1-3-6(2)7-4-5-8-9-7;1-3-2/h4-7H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-butan-2-yl-3H-dioxole;propane?
3-butan-2-yl-3H-dioxole;propane has a molecular weight of 172.27 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3H-dioxole;propane is sourced from PubChem (CID 158632811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).