10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde

C15H22O2 — CID 134922617

IUPAC10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde
SMILESCC1=C2CCC(C=O)C(=O)CC(CC1)C2(C)C
InChIInChI=1S/C15H22O2/c1-10-4-6-12-8-14(17)11(9-16)5-7-13(10)15(12,2)3/h9,11-12H,4-8H2,1-3H3
InChIKeyPCMATTQKPTWRIK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.31
Rot. Bonds1

About 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde

10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde (PubChem CID 134922617) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde.

Molecular Properties

Compound Name10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde
PubChem CID134922617
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde
SMILESCC1=C2CCC(C=O)C(=O)CC(CC1)C2(C)C
InChIInChI=1S/C15H22O2/c1-10-4-6-12-8-14(17)11(9-16)5-7-13(10)15(12,2)3/h9,11-12H,4-8H2,1-3H3
InChIKeyPCMATTQKPTWRIK-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 175769076
CID 175769076
hafnium;2,6,6-trimethylbicyclo[3.1.1]hept-1-ene
CID 175743321
2-(dimethylamino)-3-methylcyclopent-2-ene-1-carbaldehyde
CID 175086713
3-bromo-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
CID 71604756
(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
CID 90686947
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 14470420
CID 102405206
CID 102405206
(1S,3S,5R,8R)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
CID 118944899
(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 134987418
(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 166794851
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 54572735

Frequently Asked Questions

What is the IUPAC name of 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde?
The IUPAC name of 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde (CID 134922617) is 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde.
What is the SMILES notation for 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde?
The canonical SMILES for 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde is CC1=C2CCC(C=O)C(=O)CC(CC1)C2(C)C.
What is the InChIKey of 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde?
The InChIKey is PCMATTQKPTWRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-4-6-12-8-14(17)11(9-16)5-7-13(10)15(12,2)3/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde?
10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde is sourced from PubChem (CID 134922617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).