(3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene

C20H32 — CID 163045259

IUPAC(3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene
SMILESC/C1=C\C[C@@]2(C)CCC(C(C)C)=C2CC/C(C)=C/CC1
InChIInChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t20-/m0/s1
InChIKeyMCSCRBZMKVBNJL-LMGKFGLTSA-N
MW272.48 g/mol
LogP6.60
Rot. Bonds1

About (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene

(3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene (PubChem CID 163045259) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene.

Molecular Properties

Compound Name(3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene
PubChem CID163045259
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene
SMILESC/C1=C\C[C@@]2(C)CCC(C(C)C)=C2CC/C(C)=C/CC1
InChIInChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t20-/m0/s1
InChIKeyMCSCRBZMKVBNJL-LMGKFGLTSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.60
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 (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene?
The IUPAC name of (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene (CID 163045259) is (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene.
What is the SMILES notation for (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene?
The canonical SMILES for (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene is C/C1=C\C[C@@]2(C)CCC(C(C)C)=C2CC/C(C)=C/CC1.
What is the InChIKey of (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene?
The InChIKey is MCSCRBZMKVBNJL-LMGKFGLTSA-N. The full InChI is InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t20-/m0/s1.
What are the key properties of (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene?
(3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene has a molecular weight of 272.48 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,11,12-hexahydro-2H-cyclopenta[11]annulene is sourced from PubChem (CID 163045259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).