(E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one

C11H18O3 — CID 11106329

IUPAC(E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one
SMILESCC(=O)/C=C/CCCC1(C)OCCO1
InChIInChI=1S/C11H18O3/c1-10(12)6-4-3-5-7-11(2)13-8-9-14-11/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyBWMJPQSQECGAKV-GQCTYLIASA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds5

About (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one

(E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one (PubChem CID 11106329) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one.

Molecular Properties

Compound Name(E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one
PubChem CID11106329
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one
SMILESCC(=O)/C=C/CCCC1(C)OCCO1
InChIInChI=1S/C11H18O3/c1-10(12)6-4-3-5-7-11(2)13-8-9-14-11/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyBWMJPQSQECGAKV-GQCTYLIASA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
The IUPAC name of (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one (CID 11106329) is (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one.
What is the SMILES notation for (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
The canonical SMILES for (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one is CC(=O)/C=C/CCCC1(C)OCCO1.
What is the InChIKey of (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
The InChIKey is BWMJPQSQECGAKV-GQCTYLIASA-N. The full InChI is InChI=1S/C11H18O3/c1-10(12)6-4-3-5-7-11(2)13-8-9-14-11/h4,6H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
(E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-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 (E)-7-(2-methyl-1,3-dioxolan-2-yl)hept-3-en-2-one is sourced from PubChem (CID 11106329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).