(4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one

C14H20O2 — CID 87467312

IUPAC(4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one
SMILESCC1CCC#CCC/C=C\CC(=O)OCC1
InChIInChI=1S/C14H20O2/c1-13-9-7-5-3-2-4-6-8-10-14(15)16-12-11-13/h6,8,13H,2,4,7,9-12H2,1H3/b8-6-
InChIKeyGKTSTKZLHDWZHZ-VURMDHGXSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds

About (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one

(4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one (PubChem CID 87467312) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one.

Molecular Properties

Compound Name(4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one
PubChem CID87467312
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one
SMILESCC1CCC#CCC/C=C\CC(=O)OCC1
InChIInChI=1S/C14H20O2/c1-13-9-7-5-3-2-4-6-8-10-14(15)16-12-11-13/h6,8,13H,2,4,7,9-12H2,1H3/b8-6-
InChIKeyGKTSTKZLHDWZHZ-VURMDHGXSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
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)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one?
The IUPAC name of (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one (CID 87467312) is (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one.
What is the SMILES notation for (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one?
The canonical SMILES for (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one is CC1CCC#CCC/C=C\CC(=O)OCC1.
What is the InChIKey of (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one?
The InChIKey is GKTSTKZLHDWZHZ-VURMDHGXSA-N. The full InChI is InChI=1S/C14H20O2/c1-13-9-7-5-3-2-4-6-8-10-14(15)16-12-11-13/h6,8,13H,2,4,7,9-12H2,1H3/b8-6-.
What are the key properties of (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one?
(4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one is sourced from PubChem (CID 87467312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).