4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one

C15H20O3 — CID 20762824

IUPAC4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
SMILESCC1C(C)C2CC1C1C3CC(C4OC(=O)OC34)C21
InChIInChI=1S/C15H20O3/c1-5-6(2)8-3-7(5)11-9-4-10(12(8)11)14-13(9)17-15(16)18-14/h5-14H,3-4H2,1-2H3
InChIKeyDHDZDJFOKRLQDS-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.69
Rot. Bonds

About 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one

4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one (PubChem CID 20762824) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one.

Molecular Properties

Compound Name4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
PubChem CID20762824
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
SMILESCC1C(C)C2CC1C1C3CC(C4OC(=O)OC34)C21
InChIInChI=1S/C15H20O3/c1-5-6(2)8-3-7(5)11-9-4-10(12(8)11)14-13(9)17-15(16)18-14/h5-14H,3-4H2,1-2H3
InChIKeyDHDZDJFOKRLQDS-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The IUPAC name of 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one (CID 20762824) is 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one.
What is the SMILES notation for 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The canonical SMILES for 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one is CC1C(C)C2CC1C1C3CC(C4OC(=O)OC34)C21.
What is the InChIKey of 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The InChIKey is DHDZDJFOKRLQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-6(2)8-3-7(5)11-9-4-10(12(8)11)14-13(9)17-15(16)18-14/h5-14H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one has a molecular weight of 248.32 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one is sourced from PubChem (CID 20762824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).