(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one

C16H20O3 — CID 11010725

IUPAC(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one
SMILESCC1(CCCC(=O)/C=C/c2ccccc2)OCCO1
InChIInChI=1S/C16H20O3/c1-16(18-12-13-19-16)11-5-8-15(17)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3/b10-9+
InChIKeyMNJYMOMRBXYQPZ-MDZDMXLPSA-N
MW260.33 g/mol
LogP3.20
Rot. Bonds6

About (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one

(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one (PubChem CID 11010725) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one
PubChem CID11010725
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one
SMILESCC1(CCCC(=O)/C=C/c2ccccc2)OCCO1
InChIInChI=1S/C16H20O3/c1-16(18-12-13-19-16)11-5-8-15(17)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3/b10-9+
InChIKeyMNJYMOMRBXYQPZ-MDZDMXLPSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15056962
(2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one
CID 135132159
2-(2-Methyl-1,3-dioxolan-2-yl)-1-phenylethanone
CID 13112441
(2,2-Dimethyl-1,1-ethylenedioxypropyl)-acetophenone
CID 14491690
(2E,4E)-1-(2-methyl-1,3-dioxolan-2-yl)-5-phenylpenta-2,4-dien-1-one
CID 19803035
6-(2-Methyl-1,3-dioxolan-2-yl)-1-phenylhexane-1,5-dione
CID 86228587
1-[4-[2-(1,3-Dioxolan-2-yl)ethyl]phenyl]ethanone
CID 135053419
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone
CID 146169691
(4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one
CID 155936760
(7E,9E)-7,9-bis[(4-fluorophenyl)methylidene]-1,4-dioxaspiro[4.5]decan-8-one
CID 10981448
(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-dioxaspiro[4.5]decan-8-one
CID 162540190

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one?
The IUPAC name of (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one (CID 11010725) is (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one.
What is the SMILES notation for (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one?
The canonical SMILES for (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one is CC1(CCCC(=O)/C=C/c2ccccc2)OCCO1.
What is the InChIKey of (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one?
The InChIKey is MNJYMOMRBXYQPZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20O3/c1-16(18-12-13-19-16)11-5-8-15(17)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3/b10-9+.
What are the key properties of (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one?
(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one has a molecular weight of 260.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one is sourced from PubChem (CID 11010725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).