(E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one

C10H16O3 — CID 134986148

IUPAC(E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one
SMILESCC(=O)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C10H16O3/c1-8(4-3-5-9(2)11)10-12-6-7-13-10/h4,10H,3,5-7H2,1-2H3/b8-4+
InChIKeyRWPPJNOCVHHIMF-XBXARRHUSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds4

About (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one

(E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one (PubChem CID 134986148) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one.

Molecular Properties

Compound Name(E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one
PubChem CID134986148
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one
SMILESCC(=O)CC/C=C(\C)C1OCCO1
InChIInChI=1S/C10H16O3/c1-8(4-3-5-9(2)11)10-12-6-7-13-10/h4,10H,3,5-7H2,1-2H3/b8-4+
InChIKeyRWPPJNOCVHHIMF-XBXARRHUSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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

Geranial propylene glycol acetal
CID 5338463
Citracetal
CID 1615097
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl)-4-methyl-
CID 61519
2-(2,6-Dimethylhepta-1,5-dienyl)-1,3-dioxolane
CID 47922
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadien-1-yl)-4,5-dimethyl-
CID 5980986
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4,5-dimethyl-1,3-dioxolane
CID 5356479
4-Methyl-2-(1-methyl-1-butenyl)-1,3-dioxolane
CID 11970580
4-Piperidinamine,1-methyl-3-(1-methylethyl)-
CID 53426669
2-(2,6-Dimethyl-1,5-heptadienyl)-1,3-dioxolane
CID 1615096
2-[(1E)-8-methylnona-1,7-dienyl]-1,3-dioxolane
CID 101541351
Ethyl 5-oxohexenoate ethyleneacetal
CID 129738523
2-Propylhept-2-enedial 7-ethylene acetal
CID 129814225

Frequently Asked Questions

What is the IUPAC name of (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one?
The IUPAC name of (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one (CID 134986148) is (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one.
What is the SMILES notation for (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one?
The canonical SMILES for (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one is CC(=O)CC/C=C(\C)C1OCCO1.
What is the InChIKey of (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one?
The InChIKey is RWPPJNOCVHHIMF-XBXARRHUSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(4-3-5-9(2)11)10-12-6-7-13-10/h4,10H,3,5-7H2,1-2H3/b8-4+.
What are the key properties of (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one?
(E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1,3-dioxolan-2-yl)hept-5-en-2-one is sourced from PubChem (CID 134986148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).