1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane

C18H26 — CID 160634378

IUPAC1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane
SMILESCC.c1cc2c3c(c1)CCC1CCCC(CC2)C31
InChIInChI=1S/C16H20.C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2/h1,3-4,13-14,16H,2,5-10H2;1-2H3
InChIKeyRIIQYULKOBMWNC-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.11
Rot. Bonds

About 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane

1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane (PubChem CID 160634378) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane.

Molecular Properties

Compound Name1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane
PubChem CID160634378
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane
SMILESCC.c1cc2c3c(c1)CCC1CCCC(CC2)C31
InChIInChI=1S/C16H20.C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2/h1,3-4,13-14,16H,2,5-10H2;1-2H3
InChIKeyRIIQYULKOBMWNC-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane 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 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane?
The IUPAC name of 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane (CID 160634378) is 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane.
What is the SMILES notation for 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane?
The canonical SMILES for 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane is CC.c1cc2c3c(c1)CCC1CCCC(CC2)C31.
What is the InChIKey of 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane?
The InChIKey is RIIQYULKOBMWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20.C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2/h1,3-4,13-14,16H,2,5-10H2;1-2H3.
What are the key properties of 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane?
1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane has a molecular weight of 242.41 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,9,10,10a,10b-decahydropyrene;ethane is sourced from PubChem (CID 160634378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).