(1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene

C14H21Al — CID 177478102

IUPAC(1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene
SMILESCC[Al]1CCC2C1[C@@H]1C[C@H]2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C12H16.C2H5.Al/c1-2-8-6-9-7-12(8)11-5-3-4-10(9)11;1-2;/h3,5-6,8-12H,1-2,4,7H2;1H2,2H3;/t8?,9-,10-,11-,12-;;/m1../s1
InChIKeyVGJYZNZFFVCJIX-FBARWVIOSA-N
MW216.30 g/mol
LogP3.73
Rot. Bonds1

About (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene

(1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene (PubChem CID 177478102) has the molecular formula C14H21Al and a molecular weight of 216.30 g/mol. Its IUPAC name is (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene.

Molecular Properties

Compound Name(1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene
PubChem CID177478102
Molecular FormulaC14H21Al
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name(1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene
SMILESCC[Al]1CCC2C1[C@@H]1C[C@H]2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C12H16.C2H5.Al/c1-2-8-6-9-7-12(8)11-5-3-4-10(9)11;1-2;/h3,5-6,8-12H,1-2,4,7H2;1H2,2H3;/t8?,9-,10-,11-,12-;;/m1../s1
InChIKeyVGJYZNZFFVCJIX-FBARWVIOSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene with MolForge

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Related Compounds

8,9-diethyltricyclo[5.2.1.02,6]dec-3-ene
CID 59653739
8,9-dimethyltricyclo[5.2.1.02,6]dec-3-ene
CID 22949638
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
CID 91063776
8-methyl-9-propyltricyclo[5.2.1.02,6]dec-3-ene
CID 59861025
[9-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]dec-3-enyl]methanol
CID 15508536
9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene
CID 59804621
(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
CID 169451262
(1R,2S,6S,7R,8R)-8-ethyltricyclo[5.2.1.02,6]dec-3-ene
CID 177450624
tricyclo[5.4.0.02,8]undec-9-ene
CID 14143162
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
CID 102096680
(1R,2S,6S,7R)-9-ethoxytricyclo[5.2.1.02,6]dec-3-ene
CID 153454980
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-3-ene
CID 12592098

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene?
The IUPAC name of (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene (CID 177478102) is (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene.
What is the SMILES notation for (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene?
The canonical SMILES for (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene is CC[Al]1CCC2C1[C@@H]1C[C@H]2[C@@H]2C=CC[C@@H]21.
What is the InChIKey of (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene?
The InChIKey is VGJYZNZFFVCJIX-FBARWVIOSA-N. The full InChI is InChI=1S/C12H16.C2H5.Al/c1-2-8-6-9-7-12(8)11-5-3-4-10(9)11;1-2;/h3,5-6,8-12H,1-2,4,7H2;1H2,2H3;/t8?,9-,10-,11-,12-;;/m1../s1.
What are the key properties of (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene?
(1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene has a molecular weight of 216.30 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene is sourced from PubChem (CID 177478102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).