(4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one

C9H14O3 — CID 134952024

IUPAC(4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one
SMILESC=C[C@H]1OC(=O)O[C@H]1CC(C)C
InChIInChI=1S/C9H14O3/c1-4-7-8(5-6(2)3)12-9(10)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8+/m1/s1
InChIKeyYZFJPLHDMAWGNH-SFYZADRCSA-N
MW170.21 g/mol
LogP2.12
Rot. Bonds3

About (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one

(4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one (PubChem CID 134952024) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one
PubChem CID134952024
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one
SMILESC=C[C@H]1OC(=O)O[C@H]1CC(C)C
InChIInChI=1S/C9H14O3/c1-4-7-8(5-6(2)3)12-9(10)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8+/m1/s1
InChIKeyYZFJPLHDMAWGNH-SFYZADRCSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Fluoropentan-2-yl)-5-methylidene-1,3-dioxolan-2-one
CID 129232449
methyl [(3S)-6-methylhept-1-en-3-yl] carbonate
CID 102073386
(4S,5R)-4-ethenyl-5-propan-2-yl-1,3-dioxolan-2-one
CID 101776260
4-Ethenyl-5-propyl-1,3-dioxolan-2-one
CID 15221501
4-Ethenyl-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolane
CID 19005248
2-Methyl-2-(3-methylbutyl)-4-vinyl-[1,3]dioxolane
CID 19388286
4-Ethenyl-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
CID 19388287
4-Ethenyl-5-ethyl-1,3-dioxolan-2-one
CID 22348561
4-Ethenyl-4-propyl-1,3-dioxolan-2-one
CID 22348562
(4S,5R)-2,2-Dimethyl-4-isobutyl-5-vinyl-1,3-dioxolane
CID 57017871
4-Ethenyl-4,5-diethyl-1,3-dioxolan-2-one
CID 66864987
4-Ethenyl-2-methyl-2-(2-methylbutyl)-1,3-dioxolane
CID 67789088

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one?
The IUPAC name of (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one (CID 134952024) is (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one.
What is the SMILES notation for (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one?
The canonical SMILES for (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one is C=C[C@H]1OC(=O)O[C@H]1CC(C)C.
What is the InChIKey of (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one?
The InChIKey is YZFJPLHDMAWGNH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7-8(5-6(2)3)12-9(10)11-7/h4,6-8H,1,5H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one?
(4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-ethenyl-5-(2-methylpropyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 134952024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).