4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one

C15H26O2 — CID 12701203

IUPAC4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one
SMILESCCCCC(CCCC)=C1C(=O)OCC1(C)C
InChIInChI=1S/C15H26O2/c1-5-7-9-12(10-8-6-2)13-14(16)17-11-15(13,3)4/h5-11H2,1-4H3
InChIKeyHXPFTTKTRXCJPM-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.25
Rot. Bonds6

About 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one

4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one (PubChem CID 12701203) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one
PubChem CID12701203
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one
SMILESCCCCC(CCCC)=C1C(=O)OCC1(C)C
InChIInChI=1S/C15H26O2/c1-5-7-9-12(10-8-6-2)13-14(16)17-11-15(13,3)4/h5-11H2,1-4H3
InChIKeyHXPFTTKTRXCJPM-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one?
The IUPAC name of 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one (CID 12701203) is 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one?
The canonical SMILES for 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one is CCCCC(CCCC)=C1C(=O)OCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one?
The InChIKey is HXPFTTKTRXCJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-7-9-12(10-8-6-2)13-14(16)17-11-15(13,3)4/h5-11H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one?
4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one has a molecular weight of 238.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-nonan-5-ylideneoxolan-2-one is sourced from PubChem (CID 12701203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).