(3R,4S)-3-methyl-4-prop-2-enyldioxolane

C7H12O2 — CID 14417010

IUPAC(3R,4S)-3-methyl-4-prop-2-enyldioxolane
SMILESC=CC[C@H]1COO[C@@H]1C
InChIInChI=1S/C7H12O2/c1-3-4-7-5-8-9-6(7)2/h3,6-7H,1,4-5H2,2H3/t6-,7+/m1/s1
InChIKeyZOHPLSWGYOHEJK-RQJHMYQMSA-N
MW128.17 g/mol
LogP1.53
Rot. Bonds2

About (3R,4S)-3-methyl-4-prop-2-enyldioxolane

(3R,4S)-3-methyl-4-prop-2-enyldioxolane (PubChem CID 14417010) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3R,4S)-3-methyl-4-prop-2-enyldioxolane.

Molecular Properties

Compound Name(3R,4S)-3-methyl-4-prop-2-enyldioxolane
PubChem CID14417010
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3R,4S)-3-methyl-4-prop-2-enyldioxolane
SMILESC=CC[C@H]1COO[C@@H]1C
InChIInChI=1S/C7H12O2/c1-3-4-7-5-8-9-6(7)2/h3,6-7H,1,4-5H2,2H3/t6-,7+/m1/s1
InChIKeyZOHPLSWGYOHEJK-RQJHMYQMSA-N
XLogP1.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-(iodomethyl)-4-prop-2-enyldioxolane
CID 14417006
3-butan-2-yl-3H-dioxole
CID 18341890
4-Prop-2-enyldioxolane
CID 87750750
3-Pent-4-en-2-yldioxolane
CID 134227286
4-Methyl-3-prop-2-enyldioxolane
CID 139821071
3-butan-2-yl-3H-dioxole;propane
CID 158632811
3,4-Bis(prop-2-enyl)dioxolane
CID 173580647
bromo-[[(3S,4S)-4-prop-2-enyldioxolan-3-yl]methyl]mercury
CID 21728205
bromo-[[(3S,4R)-4-prop-2-enyldioxolan-3-yl]methyl]mercury
CID 21728206

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-4-prop-2-enyldioxolane?
The IUPAC name of (3R,4S)-3-methyl-4-prop-2-enyldioxolane (CID 14417010) is (3R,4S)-3-methyl-4-prop-2-enyldioxolane.
What is the SMILES notation for (3R,4S)-3-methyl-4-prop-2-enyldioxolane?
The canonical SMILES for (3R,4S)-3-methyl-4-prop-2-enyldioxolane is C=CC[C@H]1COO[C@@H]1C.
What is the InChIKey of (3R,4S)-3-methyl-4-prop-2-enyldioxolane?
The InChIKey is ZOHPLSWGYOHEJK-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-7-5-8-9-6(7)2/h3,6-7H,1,4-5H2,2H3/t6-,7+/m1/s1.
What are the key properties of (3R,4S)-3-methyl-4-prop-2-enyldioxolane?
(3R,4S)-3-methyl-4-prop-2-enyldioxolane has a molecular weight of 128.17 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-4-prop-2-enyldioxolane is sourced from PubChem (CID 14417010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).