(4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one

C15H22O2 — CID 87465220

IUPAC(4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one
SMILESCC1CCC#CCCC/C=C\CC(=O)OCC1
InChIInChI=1S/C15H22O2/c1-14-10-8-6-4-2-3-5-7-9-11-15(16)17-13-12-14/h7,9,14H,2-3,5,8,10-13H2,1H3/b9-7-
InChIKeyXOVXESXSBHCVSS-CLFYSBASSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds

About (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one

(4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one (PubChem CID 87465220) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one.

Molecular Properties

Compound Name(4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one
PubChem CID87465220
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one
SMILESCC1CCC#CCCC/C=C\CC(=O)OCC1
InChIInChI=1S/C15H22O2/c1-14-10-8-6-4-2-3-5-7-9-11-15(16)17-13-12-14/h7,9,14H,2-3,5,8,10-13H2,1H3/b9-7-
InChIKeyXOVXESXSBHCVSS-CLFYSBASSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one?
The IUPAC name of (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one (CID 87465220) is (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one.
What is the SMILES notation for (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one?
The canonical SMILES for (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one is CC1CCC#CCCC/C=C\CC(=O)OCC1.
What is the InChIKey of (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one?
The InChIKey is XOVXESXSBHCVSS-CLFYSBASSA-N. The full InChI is InChI=1S/C15H22O2/c1-14-10-8-6-4-2-3-5-7-9-11-15(16)17-13-12-14/h7,9,14H,2-3,5,8,10-13H2,1H3/b9-7-.
What are the key properties of (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one?
(4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one is sourced from PubChem (CID 87465220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).