6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one

C16H22O4 — CID 162871130

IUPAC6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
SMILESCCC1=C2CC3(C)C(C)C(O)CC4OC43CC2OC1=O
InChIInChI=1S/C16H22O4/c1-4-9-10-6-15(3)8(2)11(17)5-13-16(15,20-13)7-12(10)19-14(9)18/h8,11-13,17H,4-7H2,1-3H3
InChIKeyYUAHUHWACOPKKP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.96
Rot. Bonds1

About 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one

6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one (PubChem CID 162871130) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one.

Molecular Properties

Compound Name6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
PubChem CID162871130
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
SMILESCCC1=C2CC3(C)C(C)C(O)CC4OC43CC2OC1=O
InChIInChI=1S/C16H22O4/c1-4-9-10-6-15(3)8(2)11(17)5-13-16(15,20-13)7-12(10)19-14(9)18/h8,11-13,17H,4-7H2,1-3H3
InChIKeyYUAHUHWACOPKKP-UHFFFAOYSA-N
XLogP1.96
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
The IUPAC name of 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one (CID 162871130) is 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one.
What is the SMILES notation for 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
The canonical SMILES for 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one is CCC1=C2CC3(C)C(C)C(O)CC4OC43CC2OC1=O.
What is the InChIKey of 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
The InChIKey is YUAHUHWACOPKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-9-10-6-15(3)8(2)11(17)5-13-16(15,20-13)7-12(10)19-14(9)18/h8,11-13,17H,4-7H2,1-3H3.
What are the key properties of 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one has a molecular weight of 278.35 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one is sourced from PubChem (CID 162871130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).