3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne

C14H20O — CID 71334925

IUPAC3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne
SMILESCC1=CCCC#CCOCC(C)=CCC1
InChIInChI=1S/C14H20O/c1-13-8-5-3-4-6-11-15-12-14(2)10-7-9-13/h8,10H,3,5,7,9,11-12H2,1-2H3
InChIKeyFLHKLQKUSCWVAM-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.47
Rot. Bonds

About 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne

3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne (PubChem CID 71334925) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne.

Molecular Properties

Compound Name3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne
PubChem CID71334925
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne
SMILESCC1=CCCC#CCOCC(C)=CCC1
InChIInChI=1S/C14H20O/c1-13-8-5-3-4-6-11-15-12-14(2)10-7-9-13/h8,10H,3,5,7,9,11-12H2,1-2H3
InChIKeyFLHKLQKUSCWVAM-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne?
The IUPAC name of 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne (CID 71334925) is 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne.
What is the SMILES notation for 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne?
The canonical SMILES for 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne is CC1=CCCC#CCOCC(C)=CCC1.
What is the InChIKey of 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne?
The InChIKey is FLHKLQKUSCWVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-13-8-5-3-4-6-11-15-12-14(2)10-7-9-13/h8,10H,3,5,7,9,11-12H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne?
3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne has a molecular weight of 204.31 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne is sourced from PubChem (CID 71334925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).