7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one

C21H34O — CID 123217831

IUPAC7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one
SMILESCC(C)C1C(=O)C(C(C)C)C2C3CCCC4CCCC(C43)C12
InChIInChI=1S/C21H34O/c1-11(2)16-19-14-9-5-7-13-8-6-10-15(18(13)14)20(19)17(12(3)4)21(16)22/h11-20H,5-10H2,1-4H3
InChIKeyNUYIWMGPYNQKIE-UHFFFAOYSA-N
MW302.50 g/mol
LogP5.19
Rot. Bonds2

About 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one

7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one (PubChem CID 123217831) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one.

Molecular Properties

Compound Name7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one
PubChem CID123217831
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one
SMILESCC(C)C1C(=O)C(C(C)C)C2C3CCCC4CCCC(C43)C12
InChIInChI=1S/C21H34O/c1-11(2)16-19-14-9-5-7-13-8-6-10-15(18(13)14)20(19)17(12(3)4)21(16)22/h11-20H,5-10H2,1-4H3
InChIKeyNUYIWMGPYNQKIE-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
The IUPAC name of 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one (CID 123217831) is 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one.
What is the SMILES notation for 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
The canonical SMILES for 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one is CC(C)C1C(=O)C(C(C)C)C2C3CCCC4CCCC(C43)C12.
What is the InChIKey of 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
The InChIKey is NUYIWMGPYNQKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-11(2)16-19-14-9-5-7-13-8-6-10-15(18(13)14)20(19)17(12(3)4)21(16)22/h11-20H,5-10H2,1-4H3.
What are the key properties of 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one has a molecular weight of 302.50 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-di(propan-2-yl)-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one is sourced from PubChem (CID 123217831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).