1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

C24H42O2 — CID 162498796

IUPAC1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESCC(C)(C)C1C(=O)C(C(C)(C)C)C2C1C(C(C)(C)C)C(=O)C2C(C)(C)C
InChIInChI=1S/C24H42O2/c1-21(2,3)15-13-14(17(19(15)25)23(7,8)9)18(24(10,11)12)20(26)16(13)22(4,5)6/h13-18H,1-12H3
InChIKeyOXKSGBJUROZQMT-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.03
Rot. Bonds

About 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione

1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (PubChem CID 162498796) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.

Molecular Properties

Compound Name1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
PubChem CID162498796
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
SMILESCC(C)(C)C1C(=O)C(C(C)(C)C)C2C1C(C(C)(C)C)C(=O)C2C(C)(C)C
InChIInChI=1S/C24H42O2/c1-21(2,3)15-13-14(17(19(15)25)23(7,8)9)18(24(10,11)12)20(26)16(13)22(4,5)6/h13-18H,1-12H3
InChIKeyOXKSGBJUROZQMT-UHFFFAOYSA-N
XLogP6.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The IUPAC name of 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione (CID 162498796) is 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione.
What is the SMILES notation for 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The canonical SMILES for 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is CC(C)(C)C1C(=O)C(C(C)(C)C)C2C1C(C(C)(C)C)C(=O)C2C(C)(C)C.
What is the InChIKey of 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
The InChIKey is OXKSGBJUROZQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-21(2,3)15-13-14(17(19(15)25)23(7,8)9)18(24(10,11)12)20(26)16(13)22(4,5)6/h13-18H,1-12H3.
What are the key properties of 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione?
1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione has a molecular weight of 362.60 g/mol, XLogP of 6.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetratert-butyl-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione is sourced from PubChem (CID 162498796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).