(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

C18H26O3 — CID 163046820

IUPAC(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(=O)CC/C=C(\C)CC/C=C1/C[C@H](C=C(C)C)OC1=O
InChIInChI=1S/C18H26O3/c1-13(2)11-17-12-16(18(20)21-17)10-6-8-14(3)7-5-9-15(4)19/h7,10-11,17H,5-6,8-9,12H2,1-4H3/b14-7+,16-10-/t17-/m0/s1
InChIKeyFWVXVXHMEPTOAS-AVCXMOTFSA-N
MW290.40 g/mol
LogP4.29
Rot. Bonds7

About (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 163046820) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID163046820
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(=O)CC/C=C(\C)CC/C=C1/C[C@H](C=C(C)C)OC1=O
InChIInChI=1S/C18H26O3/c1-13(2)11-17-12-16(18(20)21-17)10-6-8-14(3)7-5-9-15(4)19/h7,10-11,17H,5-6,8-9,12H2,1-4H3/b14-7+,16-10-/t17-/m0/s1
InChIKeyFWVXVXHMEPTOAS-AVCXMOTFSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.29
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (CID 163046820) is (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is CC(=O)CC/C=C(\C)CC/C=C1/C[C@H](C=C(C)C)OC1=O.
What is the InChIKey of (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is FWVXVXHMEPTOAS-AVCXMOTFSA-N. The full InChI is InChI=1S/C18H26O3/c1-13(2)11-17-12-16(18(20)21-17)10-6-8-14(3)7-5-9-15(4)19/h7,10-11,17H,5-6,8-9,12H2,1-4H3/b14-7+,16-10-/t17-/m0/s1.
What are the key properties of (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 290.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 163046820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).