(1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene

C13H16 — CID 95564926

IUPAC(1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene
SMILESCC1=CC=C[C@@]23C=C[C@@]12CCCC3
InChIInChI=1S/C13H16/c1-11-5-4-7-12-6-2-3-8-13(11,12)10-9-12/h4-5,7,9-10H,2-3,6,8H2,1H3/t12-,13-/m0/s1
InChIKeyPUWVMJMRPWLAGZ-STQMWFEESA-N
MW172.27 g/mol
LogP3.62
Rot. Bonds

About (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene

(1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene (PubChem CID 95564926) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene.

Molecular Properties

Compound Name(1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene
PubChem CID95564926
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name(1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene
SMILESCC1=CC=C[C@@]23C=C[C@@]12CCCC3
InChIInChI=1S/C13H16/c1-11-5-4-7-12-6-2-3-8-13(11,12)10-9-12/h4-5,7,9-10H,2-3,6,8H2,1H3/t12-,13-/m0/s1
InChIKeyPUWVMJMRPWLAGZ-STQMWFEESA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.62
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 86017619
9,10-dimethyltetracyclo[9.4.0.01,3.03,8]pentadeca-4,6,8,10,12,14-hexaene
CID 143010186
(1E,3E,9E)-5,5,8,8-tetramethylcyclodeca-1,3,9-trien-1-amine
CID 167385019
8-methylspiro[4.5]deca-7,9-diene
CID 123168387
3a,6,6,7-tetramethylspiro[1,2,4,5,5a,9b-hexahydrocyclopenta[a]naphthalene-3,1'-cyclopentane]
CID 142950816
1,6,6-trimethylcyclohexa-1,3-diene
CID 57009122
tricyclo[5.3.2.01,7]dodec-11-en-2-one
CID 13404790
(1R,6R,11S)-12-bromotricyclo[4.4.3.01,6]trideca-2,4,12-trien-11-ol
CID 98162631
3-methyl-1-oxa-2-azaspiro[4.4]non-3-ene
CID 123672305
[1-[(3,5-dimethylphenyl)methyl]cyclopentyl]methanol
CID 66024135
4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide
CID 163952146
spiro[4.10]pentadeca-1,3-diene
CID 59741946

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene?
The IUPAC name of (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene (CID 95564926) is (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene.
What is the SMILES notation for (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene?
The canonical SMILES for (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene is CC1=CC=C[C@@]23C=C[C@@]12CCCC3.
What is the InChIKey of (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene?
The InChIKey is PUWVMJMRPWLAGZ-STQMWFEESA-N. The full InChI is InChI=1S/C13H16/c1-11-5-4-7-12-6-2-3-8-13(11,12)10-9-12/h4-5,7,9-10H,2-3,6,8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene?
(1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene has a molecular weight of 172.27 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-2-methyltricyclo[4.4.2.01,6]dodeca-2,4,11-triene is sourced from PubChem (CID 95564926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).