5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol

C21H38O — CID 70821636

IUPAC5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol
SMILESCCCC1CC2(C)CCC3C2C(CC)(CCC3(C)O)C1(C)C
InChIInChI=1S/C21H38O/c1-7-9-15-14-19(5)11-10-16-17(19)21(8-2,18(15,3)4)13-12-20(16,6)22/h15-17,22H,7-14H2,1-6H3
InChIKeyWTDJWARDXLSIRV-UHFFFAOYSA-N
MW306.53 g/mol
LogP5.81
Rot. Bonds3

About 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol

5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol (PubChem CID 70821636) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol.

Molecular Properties

Compound Name5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol
PubChem CID70821636
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol
SMILESCCCC1CC2(C)CCC3C2C(CC)(CCC3(C)O)C1(C)C
InChIInChI=1S/C21H38O/c1-7-9-15-14-19(5)11-10-16-17(19)21(8-2,18(15,3)4)13-12-20(16,6)22/h15-17,22H,7-14H2,1-6H3
InChIKeyWTDJWARDXLSIRV-UHFFFAOYSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol?
The IUPAC name of 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol (CID 70821636) is 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol.
What is the SMILES notation for 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol?
The canonical SMILES for 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol is CCCC1CC2(C)CCC3C2C(CC)(CCC3(C)O)C1(C)C.
What is the InChIKey of 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol?
The InChIKey is WTDJWARDXLSIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-7-9-15-14-19(5)11-10-16-17(19)21(8-2,18(15,3)4)13-12-20(16,6)22/h15-17,22H,7-14H2,1-6H3.
What are the key properties of 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol?
5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol has a molecular weight of 306.53 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-ethyl-3,6,6,8a-tetramethyl-7-propyl-1,2,3a,4,5,7,8,8b-octahydroacenaphthylen-3-ol is sourced from PubChem (CID 70821636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).