[(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate

C16H24O2 — CID 154735097

IUPAC[(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate
SMILESC=C1CC[C@H](OC=O)C(C)CC=C2[C@H]1CC2(C)C
InChIInChI=1S/C16H24O2/c1-11-6-8-15(18-10-17)12(2)5-7-14-13(11)9-16(14,3)4/h7,10,12-13,15H,1,5-6,8-9H2,2-4H3/t12?,13-,15-/m0/s1
InChIKeyUOOJILNYXAXCER-MHEXWIEDSA-N
MW248.37 g/mol
LogP3.88
Rot. Bonds2

About [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate

[(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate (PubChem CID 154735097) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate.

Molecular Properties

Compound Name[(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate
PubChem CID154735097
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name[(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate
SMILESC=C1CC[C@H](OC=O)C(C)CC=C2[C@H]1CC2(C)C
InChIInChI=1S/C16H24O2/c1-11-6-8-15(18-10-17)12(2)5-7-14-13(11)9-16(14,3)4/h7,10,12-13,15H,1,5-6,8-9H2,2-4H3/t12?,13-,15-/m0/s1
InChIKeyUOOJILNYXAXCER-MHEXWIEDSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(4R,5R,7S,8R,11S)-5-hydroxy-2,2,8-trimethyltricyclo[5.3.1.04,11]undec-1(10)-ene-4-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate?
The IUPAC name of [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate (CID 154735097) is [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate.
What is the SMILES notation for [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate?
The canonical SMILES for [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate is C=C1CC[C@H](OC=O)C(C)CC=C2[C@H]1CC2(C)C.
What is the InChIKey of [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate?
The InChIKey is UOOJILNYXAXCER-MHEXWIEDSA-N. The full InChI is InChI=1S/C16H24O2/c1-11-6-8-15(18-10-17)12(2)5-7-14-13(11)9-16(14,3)4/h7,10,12-13,15H,1,5-6,8-9H2,2-4H3/t12?,13-,15-/m0/s1.
What are the key properties of [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate?
[(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate has a molecular weight of 248.37 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-1-enyl] formate is sourced from PubChem (CID 154735097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).