(E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one

C15H26O3 — CID 122379619

IUPAC(E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one
SMILESCC(=O)/C=C/[C@@H](C(C)C)C1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H26O3/c1-10(2)12(9-8-11(3)16)13-17-14(4,5)15(6,7)18-13/h8-10,12-13H,1-7H3/b9-8+/t12-/m0/s1
InChIKeyLPJGKIMJURQFQI-BCPZQOPPSA-N
MW254.37 g/mol
LogP3.33
Rot. Bonds4

About (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one

(E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one (PubChem CID 122379619) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one.

Molecular Properties

Compound Name(E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one
PubChem CID122379619
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one
SMILESCC(=O)/C=C/[C@@H](C(C)C)C1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H26O3/c1-10(2)12(9-8-11(3)16)13-17-14(4,5)15(6,7)18-13/h8-10,12-13H,1-7H3/b9-8+/t12-/m0/s1
InChIKeyLPJGKIMJURQFQI-BCPZQOPPSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
The IUPAC name of (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one (CID 122379619) is (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one.
What is the SMILES notation for (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
The canonical SMILES for (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one is CC(=O)/C=C/[C@@H](C(C)C)C1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
The InChIKey is LPJGKIMJURQFQI-BCPZQOPPSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)12(9-8-11(3)16)13-17-14(4,5)15(6,7)18-13/h8-10,12-13H,1-7H3/b9-8+/t12-/m0/s1.
What are the key properties of (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one?
(E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one has a molecular weight of 254.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one is sourced from PubChem (CID 122379619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).