(3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene

C20H32 — CID 118711023

IUPAC(3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene
SMILESCC1=CCC/C(C)=C/C[C@]2(C)CCC(=C(C)C)[C@H]2CC1
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/h7,11,19H,6,8-10,12-14H2,1-5H3/b16-7?,17-11+/t19-,20-/m1/s1
InChIKeyVSEDLQDFSQWMRG-VAUXOZLXSA-N
MW272.48 g/mol
LogP6.60
Rot. Bonds

About (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene

(3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene (PubChem CID 118711023) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene.

Molecular Properties

Compound Name(3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene
PubChem CID118711023
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene
SMILESCC1=CCC/C(C)=C/C[C@]2(C)CCC(=C(C)C)[C@H]2CC1
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/h7,11,19H,6,8-10,12-14H2,1-5H3/b16-7?,17-11+/t19-,20-/m1/s1
InChIKeyVSEDLQDFSQWMRG-VAUXOZLXSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
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'}

Analyze (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene?
The IUPAC name of (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene (CID 118711023) is (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene.
What is the SMILES notation for (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene?
The canonical SMILES for (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene is CC1=CCC/C(C)=C/C[C@]2(C)CCC(=C(C)C)[C@H]2CC1.
What is the InChIKey of (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene?
The InChIKey is VSEDLQDFSQWMRG-VAUXOZLXSA-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/h7,11,19H,6,8-10,12-14H2,1-5H3/b16-7?,17-11+/t19-,20-/m1/s1.
What are the key properties of (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene?
(3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene has a molecular weight of 272.48 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene is sourced from PubChem (CID 118711023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).