(1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene

C13H14 — CID 98554435

IUPAC(1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
SMILESCC1=C[C@@H]2[C@H]1[C@@H]1C=C/C=C\[C@@H]2C=C1
InChIInChI=1S/C13H14/c1-9-8-12-10-4-2-3-5-11(7-6-10)13(9)12/h2-8,10-13H,1H3/b4-2-,5-3?/t10-,11-,12+,13-/m1/s1
InChIKeyMDHMZRRHTGHVSL-ZBKARPMGSA-N
MW170.25 g/mol
LogP3.11
Rot. Bonds

About (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene

(1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene (PubChem CID 98554435) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene.

Molecular Properties

Compound Name(1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
PubChem CID98554435
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name(1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
SMILESCC1=C[C@@H]2[C@H]1[C@@H]1C=C/C=C\[C@@H]2C=C1
InChIInChI=1S/C13H14/c1-9-8-12-10-4-2-3-5-11(7-6-10)13(9)12/h2-8,10-13H,1H3/b4-2-,5-3?/t10-,11-,12+,13-/m1/s1
InChIKeyMDHMZRRHTGHVSL-ZBKARPMGSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.11
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

(1R,2R,5R,6R,7E)-3-chlorotricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene
CID 125027624
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CID 140744429
5-cyclopenta-2,4-dien-1-yl-1-methylcyclopenta-1,3-diene
CID 15153107
(1R,8R,9S,12S)-10-methyltetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 124910661
3-(3-tricyclo[3.2.2.02,4]nona-6,8-dienylidene)tricyclo[3.2.2.02,4]nona-6,8-diene
CID 100951206
(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124920369
(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile
CID 98163417
3-(4-methylphenyl)-4a,8a-dihydronaphthalen-2-ol
CID 144583460
7,9a-dihydro-4aH-benzo[7]annulen-7-ol
CID 163766491
(2Z,4Z,6Z)-9-cycloprop-2-en-1-ylbicyclo[6.1.0]nona-2,4,6-triene
CID 121002324
4a,8a-dihydronaphthalene-2-carbaldehyde
CID 45083972
1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
CID 15577447

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
The IUPAC name of (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene (CID 98554435) is (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene.
What is the SMILES notation for (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
The canonical SMILES for (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene is CC1=C[C@@H]2[C@H]1[C@@H]1C=C/C=C\[C@@H]2C=C1.
What is the InChIKey of (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
The InChIKey is MDHMZRRHTGHVSL-ZBKARPMGSA-N. The full InChI is InChI=1S/C13H14/c1-9-8-12-10-4-2-3-5-11(7-6-10)13(9)12/h2-8,10-13H,1H3/b4-2-,5-3?/t10-,11-,12+,13-/m1/s1.
What are the key properties of (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene?
(1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene has a molecular weight of 170.25 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,7E)-3-methyltricyclo[4.4.2.02,5]dodeca-3,7,9,11-tetraene is sourced from PubChem (CID 98554435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).