3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one

C17H28O — CID 123521676

IUPAC3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one
SMILESCCCC12CCC(C1)C1C(CCCC1(C)C)C2=O
InChIInChI=1S/C17H28O/c1-4-8-17-10-7-12(11-17)14-13(15(17)18)6-5-9-16(14,2)3/h12-14H,4-11H2,1-3H3
InChIKeyNUNGRIXTBCXAJO-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.60
Rot. Bonds2

About 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one

3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one (PubChem CID 123521676) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one.

Molecular Properties

Compound Name3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one
PubChem CID123521676
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one
SMILESCCCC12CCC(C1)C1C(CCCC1(C)C)C2=O
InChIInChI=1S/C17H28O/c1-4-8-17-10-7-12(11-17)14-13(15(17)18)6-5-9-16(14,2)3/h12-14H,4-11H2,1-3H3
InChIKeyNUNGRIXTBCXAJO-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Dtxcid30819920
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one?
The IUPAC name of 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one (CID 123521676) is 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one.
What is the SMILES notation for 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one?
The canonical SMILES for 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one is CCCC12CCC(C1)C1C(CCCC1(C)C)C2=O.
What is the InChIKey of 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one?
The InChIKey is NUNGRIXTBCXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-4-8-17-10-7-12(11-17)14-13(15(17)18)6-5-9-16(14,2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one?
3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one has a molecular weight of 248.41 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-propyltricyclo[7.2.1.02,7]dodecan-8-one is sourced from PubChem (CID 123521676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).