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

C20H30O — CID 3014517

IUPAC1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one
SMILESCCC(=O)c1c(C(C)C)cc2c(c1C(C)C)CCC2(C)C
InChIInChI=1S/C20H30O/c1-8-17(21)19-15(12(2)3)11-16-14(18(19)13(4)5)9-10-20(16,6)7/h11-13H,8-10H2,1-7H3
InChIKeyALMRVRBXLAQTLI-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.75
Rot. Bonds4

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

1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one (PubChem CID 3014517) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one
PubChem CID3014517
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one
SMILESCCC(=O)c1c(C(C)C)cc2c(c1C(C)C)CCC2(C)C
InChIInChI=1S/C20H30O/c1-8-17(21)19-15(12(2)3)11-16-14(18(19)13(4)5)9-10-20(16,6)7/h11-13H,8-10H2,1-7H3
InChIKeyALMRVRBXLAQTLI-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one?
The IUPAC name of 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one (CID 3014517) is 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one.
What is the SMILES notation for 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one?
The canonical SMILES for 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one is CCC(=O)c1c(C(C)C)cc2c(c1C(C)C)CCC2(C)C.
What is the InChIKey of 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one?
The InChIKey is ALMRVRBXLAQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-8-17(21)19-15(12(2)3)11-16-14(18(19)13(4)5)9-10-20(16,6)7/h11-13H,8-10H2,1-7H3.
What are the key properties of 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one?
1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one has a molecular weight of 286.46 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dimethyl-4,6-di(propan-2-yl)-2,3-dihydroinden-5-yl]propan-1-one is sourced from PubChem (CID 3014517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).