(1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane

C16H26 — CID 162865986

IUPAC(1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane
SMILESC=C1CCC[C@H]2[C@@H]([C@@H]3[C@@H]1CC[C@@H]3C)C2(C)C
InChIInChI=1S/C16H26/c1-10-6-5-7-13-15(16(13,3)4)14-11(2)8-9-12(10)14/h11-15H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyQQQOPBVPEDBXOA-AICCOOGYSA-N
MW218.38 g/mol
LogP4.66
Rot. Bonds

About (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane

(1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane (PubChem CID 162865986) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane.

Molecular Properties

Compound Name(1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane
PubChem CID162865986
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane
SMILESC=C1CCC[C@H]2[C@@H]([C@@H]3[C@@H]1CC[C@@H]3C)C2(C)C
InChIInChI=1S/C16H26/c1-10-6-5-7-13-15(16(13,3)4)14-11(2)8-9-12(10)14/h11-15H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyQQQOPBVPEDBXOA-AICCOOGYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane?
The IUPAC name of (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane (CID 162865986) is (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane.
What is the SMILES notation for (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane?
The canonical SMILES for (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane is C=C1CCC[C@H]2[C@@H]([C@@H]3[C@@H]1CC[C@@H]3C)C2(C)C.
What is the InChIKey of (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane?
The InChIKey is QQQOPBVPEDBXOA-AICCOOGYSA-N. The full InChI is InChI=1S/C16H26/c1-10-6-5-7-13-15(16(13,3)4)14-11(2)8-9-12(10)14/h11-15H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane?
(1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane has a molecular weight of 218.38 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane is sourced from PubChem (CID 162865986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).