1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one

C37H54O — CID 154134413

IUPAC1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one
SMILESCC(C)c1cc2c(c(C(C)C)c1CC(=O)Cc1c(C(C)C)cc3c(c1C(C)C)CCC3(C)C)CCC2(C)C
InChIInChI=1S/C37H54O/c1-21(2)28-19-32-26(13-15-36(32,9)10)34(23(5)6)30(28)17-25(38)18-31-29(22(3)4)20-33-27(35(31)24(7)8)14-16-37(33,11)12/h19-24H,13-18H2,1-12H3
InChIKeyBBOUYTZALAMBKT-UHFFFAOYSA-N
MW514.84 g/mol
LogP9.98
Rot. Bonds8

About 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one

1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one (PubChem CID 154134413) has the molecular formula C37H54O and a molecular weight of 514.84 g/mol. Its IUPAC name is 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one
PubChem CID154134413
Molecular FormulaC37H54O
Molecular Weight514.84 g/mol
Exact Mass514.42
IUPAC Name1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one
SMILESCC(C)c1cc2c(c(C(C)C)c1CC(=O)Cc1c(C(C)C)cc3c(c1C(C)C)CCC3(C)C)CCC2(C)C
InChIInChI=1S/C37H54O/c1-21(2)28-19-32-26(13-15-36(32,9)10)34(23(5)6)30(28)17-25(38)18-31-29(22(3)4)20-33-27(35(31)24(7)8)14-16-37(33,11)12/h19-24H,13-18H2,1-12H3
InChIKeyBBOUYTZALAMBKT-UHFFFAOYSA-N
XLogP9.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one?
The IUPAC name of 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one (CID 154134413) is 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one.
What is the SMILES notation for 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one?
The canonical SMILES for 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one is CC(C)c1cc2c(c(C(C)C)c1CC(=O)Cc1c(C(C)C)cc3c(c1C(C)C)CCC3(C)C)CCC2(C)C.
What is the InChIKey of 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one?
The InChIKey is BBOUYTZALAMBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O/c1-21(2)28-19-32-26(13-15-36(32,9)10)34(23(5)6)30(28)17-25(38)18-31-29(22(3)4)20-33-27(35(31)24(7)8)14-16-37(33,11)12/h19-24H,13-18H2,1-12H3.
What are the key properties of 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one?
1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one has a molecular weight of 514.84 g/mol, XLogP of 9.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-2-one is sourced from PubChem (CID 154134413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).