1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone

C16H26O — CID 3085436

IUPAC1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2[C@@H](C[C@H]2C)[C@H](C)CCC=C1C
InChIInChI=1S/C16H26O/c1-10-6-5-7-11(2)15-8-12(3)16(15)9-14(10)13(4)17/h6,11-12,14-16H,5,7-9H2,1-4H3/t11-,12-,14+,15+,16-/m1/s1
InChIKeyWZIZCKUUGNOQRC-DMVVEVTLSA-N
MW234.38 g/mol
LogP4.23
Rot. Bonds1

About 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone

1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone (PubChem CID 3085436) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone
PubChem CID3085436
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone
SMILESCC(=O)[C@H]1C[C@H]2[C@@H](C[C@H]2C)[C@H](C)CCC=C1C
InChIInChI=1S/C16H26O/c1-10-6-5-7-11(2)15-8-12(3)16(15)9-14(10)13(4)17/h6,11-12,14-16H,5,7-9H2,1-4H3/t11-,12-,14+,15+,16-/m1/s1
InChIKeyWZIZCKUUGNOQRC-DMVVEVTLSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone?
The IUPAC name of 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone (CID 3085436) is 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone.
What is the SMILES notation for 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone?
The canonical SMILES for 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone is CC(=O)[C@H]1C[C@H]2[C@@H](C[C@H]2C)[C@H](C)CCC=C1C.
What is the InChIKey of 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone?
The InChIKey is WZIZCKUUGNOQRC-DMVVEVTLSA-N. The full InChI is InChI=1S/C16H26O/c1-10-6-5-7-11(2)15-8-12(3)16(15)9-14(10)13(4)17/h6,11-12,14-16H,5,7-9H2,1-4H3/t11-,12-,14+,15+,16-/m1/s1.
What are the key properties of 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone?
1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone has a molecular weight of 234.38 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone is sourced from PubChem (CID 3085436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).