(3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one

C9H14O2 — CID 102238801

IUPAC(3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@@]1(C)C(=O)OC[C@H]1C
InChIInChI=1S/C9H14O2/c1-4-5-9(3)7(2)6-11-8(9)10/h4,7H,1,5-6H2,2-3H3/t7-,9-/m1/s1
InChIKeyYKLFHACZPFGXMW-VXNVDRBHSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds2

About (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one

(3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one (PubChem CID 102238801) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one
PubChem CID102238801
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@@]1(C)C(=O)OC[C@H]1C
InChIInChI=1S/C9H14O2/c1-4-5-9(3)7(2)6-11-8(9)10/h4,7H,1,5-6H2,2-3H3/t7-,9-/m1/s1
InChIKeyYKLFHACZPFGXMW-VXNVDRBHSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one (CID 102238801) is (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one is C=CC[C@@]1(C)C(=O)OC[C@H]1C.
What is the InChIKey of (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one?
The InChIKey is YKLFHACZPFGXMW-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-9(3)7(2)6-11-8(9)10/h4,7H,1,5-6H2,2-3H3/t7-,9-/m1/s1.
What are the key properties of (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one?
(3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dimethyl-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 102238801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).