4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one

C12H20O3 — CID 134901380

IUPAC4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one
SMILESC=C(C)C(CC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O3/c1-8(2)10(6-9(3)13)11-7-14-12(4,5)15-11/h10-11H,1,6-7H2,2-5H3/t10?,11-/m1/s1
InChIKeyPQLWOORAATYNLY-RRKGBCIJSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

About 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one

4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one (PubChem CID 134901380) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one
PubChem CID134901380
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one
SMILESC=C(C)C(CC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O3/c1-8(2)10(6-9(3)13)11-7-14-12(4,5)15-11/h10-11H,1,6-7H2,2-5H3/t10?,11-/m1/s1
InChIKeyPQLWOORAATYNLY-RRKGBCIJSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one?
The IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one (CID 134901380) is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one.
What is the SMILES notation for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one?
The canonical SMILES for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one is C=C(C)C(CC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one?
The InChIKey is PQLWOORAATYNLY-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)10(6-9(3)13)11-7-14-12(4,5)15-11/h10-11H,1,6-7H2,2-5H3/t10?,11-/m1/s1.
What are the key properties of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one?
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-2-one is sourced from PubChem (CID 134901380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).