11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one

C16H24O2 — CID 85204880

IUPAC11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1C2CCC(=O)C3(CCC(O)C13)C2CCCC
InChIInChI=1S/C16H24O2/c1-3-4-5-12-11-6-7-14(18)16(12)9-8-13(17)15(16)10(11)2/h11-13,15,17H,2-9H2,1H3
InChIKeyGIUDHVCZTISEKA-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.10
Rot. Bonds3

About 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one

11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one (PubChem CID 85204880) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one.

Molecular Properties

Compound Name11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
PubChem CID85204880
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1C2CCC(=O)C3(CCC(O)C13)C2CCCC
InChIInChI=1S/C16H24O2/c1-3-4-5-12-11-6-7-14(18)16(12)9-8-13(17)15(16)10(11)2/h11-13,15,17H,2-9H2,1H3
InChIKeyGIUDHVCZTISEKA-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The IUPAC name of 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one (CID 85204880) is 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one.
What is the SMILES notation for 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The canonical SMILES for 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one is C=C1C2CCC(=O)C3(CCC(O)C13)C2CCCC.
What is the InChIKey of 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The InChIKey is GIUDHVCZTISEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-12-11-6-7-14(18)16(12)9-8-13(17)15(16)10(11)2/h11-13,15,17H,2-9H2,1H3.
What are the key properties of 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one has a molecular weight of 248.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one is sourced from PubChem (CID 85204880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).