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

C11H18O3 — CID 14164705

IUPAC1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
SMILESC=CCCC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O3/c1-4-5-6-9(12)7-10-8-13-11(2,3)14-10/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyNWZUTVQSELRLLO-JTQLQIEISA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds5

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

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one (PubChem CID 14164705) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
PubChem CID14164705
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
SMILESC=CCCC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O3/c1-4-5-6-9(12)7-10-8-13-11(2,3)14-10/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyNWZUTVQSELRLLO-JTQLQIEISA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one (CID 14164705) is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one is C=CCCC(=O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one?
The InChIKey is NWZUTVQSELRLLO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-9(12)7-10-8-13-11(2,3)14-10/h4,10H,1,5-8H2,2-3H3/t10-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one?
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one is sourced from PubChem (CID 14164705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).