(3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one

C14H22O3 — CID 10868353

IUPAC(3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one
SMILESCC(=O)/C=C/C(CC=C(C)C)C1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-11(2)5-7-13(8-6-12(3)15)14(4)16-9-10-17-14/h5-6,8,13H,7,9-10H2,1-4H3/b8-6+
InChIKeyJDSTWHMHCVGTKH-SOFGYWHQSA-N
MW238.33 g/mol
LogP2.87
Rot. Bonds5

About (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one

(3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one (PubChem CID 10868353) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one.

Molecular Properties

Compound Name(3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one
PubChem CID10868353
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one
SMILESCC(=O)/C=C/C(CC=C(C)C)C1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-11(2)5-7-13(8-6-12(3)15)14(4)16-9-10-17-14/h5-6,8,13H,7,9-10H2,1-4H3/b8-6+
InChIKeyJDSTWHMHCVGTKH-SOFGYWHQSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.87
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 (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one?
The IUPAC name of (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one (CID 10868353) is (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one.
What is the SMILES notation for (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one?
The canonical SMILES for (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one is CC(=O)/C=C/C(CC=C(C)C)C1(C)OCCO1.
What is the InChIKey of (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one?
The InChIKey is JDSTWHMHCVGTKH-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(2)5-7-13(8-6-12(3)15)14(4)16-9-10-17-14/h5-6,8,13H,7,9-10H2,1-4H3/b8-6+.
What are the key properties of (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one?
(3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one is sourced from PubChem (CID 10868353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).