6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene

C21H38 — CID 123472126

IUPAC6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCCCC1(CC)CC(C2C(C)C2(C)C)C2C(C)CC(C)C21
InChIInChI=1S/C21H38/c1-8-10-21(9-2)12-16(19-15(5)20(19,6)7)17-13(3)11-14(4)18(17)21/h13-19H,8-12H2,1-7H3
InChIKeyBBNWAEBEHCDZLO-UHFFFAOYSA-N
MW290.54 g/mol
LogP6.40
Rot. Bonds4

About 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene

6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene (PubChem CID 123472126) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
PubChem CID123472126
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Name6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCCCC1(CC)CC(C2C(C)C2(C)C)C2C(C)CC(C)C21
InChIInChI=1S/C21H38/c1-8-10-21(9-2)12-16(19-15(5)20(19,6)7)17-13(3)11-14(4)18(17)21/h13-19H,8-12H2,1-7H3
InChIKeyBBNWAEBEHCDZLO-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The IUPAC name of 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene (CID 123472126) is 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The canonical SMILES for 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene is CCCC1(CC)CC(C2C(C)C2(C)C)C2C(C)CC(C)C21.
What is the InChIKey of 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The InChIKey is BBNWAEBEHCDZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-8-10-21(9-2)12-16(19-15(5)20(19,6)7)17-13(3)11-14(4)18(17)21/h13-19H,8-12H2,1-7H3.
What are the key properties of 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene has a molecular weight of 290.54 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,3-dimethyl-6-propyl-4-(2,2,3-trimethylcyclopropyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 123472126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).