(1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one

C18H26O — CID 11065120

IUPAC(1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one
SMILESC/C1=C\CCC#CC(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)C2
InChIInChI=1S/C18H26O/c1-14-7-5-4-6-8-17(19)16-10-9-15(2)18(3,13-16)12-11-14/h7,15-16H,4-5,9-13H2,1-3H3/b14-7+/t15-,16-,18-/m1/s1
InChIKeyKIOXAASUBPICIS-JPBKCKCMSA-N
MW258.40 g/mol
LogP4.52
Rot. Bonds

About (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one

(1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one (PubChem CID 11065120) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one.

Molecular Properties

Compound Name(1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one
PubChem CID11065120
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one
SMILESC/C1=C\CCC#CC(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)C2
InChIInChI=1S/C18H26O/c1-14-7-5-4-6-8-17(19)16-10-9-15(2)18(3,13-16)12-11-14/h7,15-16H,4-5,9-13H2,1-3H3/b14-7+/t15-,16-,18-/m1/s1
InChIKeyKIOXAASUBPICIS-JPBKCKCMSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one?
The IUPAC name of (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one (CID 11065120) is (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one.
What is the SMILES notation for (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one?
The canonical SMILES for (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one is C/C1=C\CCC#CC(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)C2.
What is the InChIKey of (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one?
The InChIKey is KIOXAASUBPICIS-JPBKCKCMSA-N. The full InChI is InChI=1S/C18H26O/c1-14-7-5-4-6-8-17(19)16-10-9-15(2)18(3,13-16)12-11-14/h7,15-16H,4-5,9-13H2,1-3H3/b14-7+/t15-,16-,18-/m1/s1.
What are the key properties of (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one?
(1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one has a molecular weight of 258.40 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one is sourced from PubChem (CID 11065120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).