(3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene

C21H34 — CID 14807438

IUPAC(3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene
SMILESCC[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)/C(=C/C(C)C)CC3
InChIInChI=1S/C21H34/c1-6-20(4)12-7-13-21(5)18-10-8-16(14-15(2)3)17(18)9-11-19(20)21/h14-15,19H,6-13H2,1-5H3/b16-14+/t19-,20+,21+/m0/s1
InChIKeyYAECOZZXSWDQHC-JMTYIHSJSA-N
MW286.50 g/mol
LogP6.68
Rot. Bonds2

About (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene

(3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene (PubChem CID 14807438) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene.

Molecular Properties

Compound Name(3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene
PubChem CID14807438
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene
SMILESCC[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)/C(=C/C(C)C)CC3
InChIInChI=1S/C21H34/c1-6-20(4)12-7-13-21(5)18-10-8-16(14-15(2)3)17(18)9-11-19(20)21/h14-15,19H,6-13H2,1-5H3/b16-14+/t19-,20+,21+/m0/s1
InChIKeyYAECOZZXSWDQHC-JMTYIHSJSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene?
The IUPAC name of (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene (CID 14807438) is (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene.
What is the SMILES notation for (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene?
The canonical SMILES for (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene is CC[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)/C(=C/C(C)C)CC3.
What is the InChIKey of (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene?
The InChIKey is YAECOZZXSWDQHC-JMTYIHSJSA-N. The full InChI is InChI=1S/C21H34/c1-6-20(4)12-7-13-21(5)18-10-8-16(14-15(2)3)17(18)9-11-19(20)21/h14-15,19H,6-13H2,1-5H3/b16-14+/t19-,20+,21+/m0/s1.
What are the key properties of (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene?
(3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene has a molecular weight of 286.50 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5aS,6R,9aS)-6-ethyl-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalene is sourced from PubChem (CID 14807438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).