(1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene

C14H20 — CID 98116042

IUPAC(1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCC1=C[C@H]2[C@H](C1)[C@@H]1C[C@@H]2C=C1CC
InChIInChI=1S/C14H20/c1-3-9-5-12-11-7-10(4-2)13(8-11)14(12)6-9/h5,7,11-14H,3-4,6,8H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeySTDXPWQTVGDGKE-DGAVXFQQSA-N
MW188.31 g/mol
LogP3.94
Rot. Bonds2

About (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene

(1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 98116042) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID98116042
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name(1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCC1=C[C@H]2[C@H](C1)[C@@H]1C[C@@H]2C=C1CC
InChIInChI=1S/C14H20/c1-3-9-5-12-11-7-10(4-2)13(8-11)14(12)6-9/h5,7,11-14H,3-4,6,8H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeySTDXPWQTVGDGKE-DGAVXFQQSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 123601403
(1R,2S,6R,7R)-4,9-dimethyltricyclo[5.2.1.02,6]deca-3,8-diene
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(1S,2S,6S,7S)-4,9-dimethyltricyclo[5.2.1.02,6]deca-3,8-diene
CID 98043508
4,9-dimethyltricyclo[5.2.1.02,6]deca-3,8-diene
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(1S,5S)-3-ethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene (CID 98116042) is (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene is CCC1=C[C@H]2[C@H](C1)[C@@H]1C[C@@H]2C=C1CC.
What is the InChIKey of (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is STDXPWQTVGDGKE-DGAVXFQQSA-N. The full InChI is InChI=1S/C14H20/c1-3-9-5-12-11-7-10(4-2)13(8-11)14(12)6-9/h5,7,11-14H,3-4,6,8H2,1-2H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene?
(1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 188.31 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4,8-diethyltricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 98116042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).