(13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene

C14H14 — CID 134888363

IUPAC(13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene
SMILESC[C@]12C3=CC=C1CCC=C2C=CC=C3
InChIInChI=1S/C14H14/c1-14-11-5-2-3-6-12(14)9-10-13(14)8-4-7-11/h2-3,5-7,9-10H,4,8H2,1H3/t14-/m0/s1
InChIKeyHSEDYJZRDVILBM-AWEZNQCLSA-N
MW182.27 g/mol
LogP3.71
Rot. Bonds

About (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene

(13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene (PubChem CID 134888363) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene.

Molecular Properties

Compound Name(13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene
PubChem CID134888363
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name(13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene
SMILESC[C@]12C3=CC=C1CCC=C2C=CC=C3
InChIInChI=1S/C14H14/c1-14-11-5-2-3-6-12(14)9-10-13(14)8-4-7-11/h2-3,5-7,9-10H,4,8H2,1H3/t14-/m0/s1
InChIKeyHSEDYJZRDVILBM-AWEZNQCLSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 13467762
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CID 143323346
5-[1-(cyclobuten-1-yl)ethylidene]cyclopenta-1,3-diene
CID 174409389
dimethyl (11R)-11-methyltricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
CID 12827002
ethane;ethene;2-[(2R)-1,2,3-trimethylcyclopropyl]cyclohexa-1,3-diene
CID 144774189
(1E,3E,9E)-5,5,8,8-tetramethylcyclodeca-1,3,9-trien-1-amine
CID 167385019
(6E)-5,5-dimethylbicyclo[6.5.0]trideca-1(13),6,8,11-tetraen-2-one
CID 153357983
7-methylbicyclo[2.2.1]hepta-1,3,5-trien-7-amine
CID 140688206
ethane;1-methylcyclobutene
CID 91484029
1-methylcyclobutene;sulfane
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CID 139587310

Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene?
The IUPAC name of (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene (CID 134888363) is (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene.
What is the SMILES notation for (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene?
The canonical SMILES for (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene is C[C@]12C3=CC=C1CCC=C2C=CC=C3.
What is the InChIKey of (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene?
The InChIKey is HSEDYJZRDVILBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14/c1-14-11-5-2-3-6-12(14)9-10-13(14)8-4-7-11/h2-3,5-7,9-10H,4,8H2,1H3/t14-/m0/s1.
What are the key properties of (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene?
(13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene has a molecular weight of 182.27 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyltricyclo[6.4.1.04,13]trideca-1,3,7,9,11-pentaene is sourced from PubChem (CID 134888363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).