3-nonan-5-ylideneoxolan-2-one

C13H22O2 — CID 90476024

IUPAC3-nonan-5-ylideneoxolan-2-one
SMILESCCCCC(CCCC)=C1CCOC1=O
InChIInChI=1S/C13H22O2/c1-3-5-7-11(8-6-4-2)12-9-10-15-13(12)14/h3-10H2,1-2H3
InChIKeyJBNJTUOIVHSQKE-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds6

About 3-nonan-5-ylideneoxolan-2-one

3-nonan-5-ylideneoxolan-2-one (PubChem CID 90476024) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-nonan-5-ylideneoxolan-2-one.

Molecular Properties

Compound Name3-nonan-5-ylideneoxolan-2-one
PubChem CID90476024
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-nonan-5-ylideneoxolan-2-one
SMILESCCCCC(CCCC)=C1CCOC1=O
InChIInChI=1S/C13H22O2/c1-3-5-7-11(8-6-4-2)12-9-10-15-13(12)14/h3-10H2,1-2H3
InChIKeyJBNJTUOIVHSQKE-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
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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Related Compounds

Dihydrobovolide, (+-)-
CID 13192443
Pestalolide
CID 57342266
Ethyl 2,3-dimethyl-2-nonenoate
CID 6372197
2-butyl-3,4-dimethyl-2H-furan-5-one
CID 67873447
Dihydrobovolide, (R)-
CID 11788657
Dihydrobovolide, (S)-
CID 12050368
2-Isopropylidene-gamma-butyrolactone
CID 11423596
(3E)-3-pentylidene-tetrahydro-furan-2-one
CID 12320132
3-Cyclohexylideneoxolan-2-one
CID 12403254
(3E)-3-decylidene-5-methyloxolan-2-one
CID 20749513
(3Z)-3-decylidene-5-methyloxolan-2-one
CID 59978759
(3E)-3-hexylideneoxolan-2-one
CID 12427389

Frequently Asked Questions

What is the IUPAC name of 3-nonan-5-ylideneoxolan-2-one?
The IUPAC name of 3-nonan-5-ylideneoxolan-2-one (CID 90476024) is 3-nonan-5-ylideneoxolan-2-one.
What is the SMILES notation for 3-nonan-5-ylideneoxolan-2-one?
The canonical SMILES for 3-nonan-5-ylideneoxolan-2-one is CCCCC(CCCC)=C1CCOC1=O.
What is the InChIKey of 3-nonan-5-ylideneoxolan-2-one?
The InChIKey is JBNJTUOIVHSQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-7-11(8-6-4-2)12-9-10-15-13(12)14/h3-10H2,1-2H3.
What are the key properties of 3-nonan-5-ylideneoxolan-2-one?
3-nonan-5-ylideneoxolan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonan-5-ylideneoxolan-2-one is sourced from PubChem (CID 90476024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).