(E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one

C14H22O3 — CID 145480809

IUPAC(E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one
SMILESCC/C=C/C/C(=C\CC1(C)OCCO1)C(C)=O
InChIInChI=1S/C14H22O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h5-6,8H,4,7,9-11H2,1-3H3/b6-5+,13-8+
InChIKeyAQGARKKKSIHALX-RJZLBLBSSA-N
MW238.33 g/mol
LogP3.01
Rot. Bonds6

About (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one

(E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one (PubChem CID 145480809) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one.

Molecular Properties

Compound Name(E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one
PubChem CID145480809
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one
SMILESCC/C=C/C/C(=C\CC1(C)OCCO1)C(C)=O
InChIInChI=1S/C14H22O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h5-6,8H,4,7,9-11H2,1-3H3/b6-5+,13-8+
InChIKeyAQGARKKKSIHALX-RJZLBLBSSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one?
The IUPAC name of (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one (CID 145480809) is (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one.
What is the SMILES notation for (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one?
The canonical SMILES for (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one is CC/C=C/C/C(=C\CC1(C)OCCO1)C(C)=O.
What is the InChIKey of (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one?
The InChIKey is AQGARKKKSIHALX-RJZLBLBSSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h5-6,8H,4,7,9-11H2,1-3H3/b6-5+,13-8+.
What are the key properties of (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one?
(E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one is sourced from PubChem (CID 145480809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).