3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one

C17H24O3 — CID 79838210

IUPAC3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one
SMILESCCCOc1cc2c(cc1OCCC)C(C)(C)CC2=O
InChIInChI=1S/C17H24O3/c1-5-7-19-15-9-12-13(10-16(15)20-8-6-2)17(3,4)11-14(12)18/h9-10H,5-8,11H2,1-4H3
InChIKeyNNMDLYHUIDKTOZ-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.13
Rot. Bonds6

About 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one

3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one (PubChem CID 79838210) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one
PubChem CID79838210
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one
SMILESCCCOc1cc2c(cc1OCCC)C(C)(C)CC2=O
InChIInChI=1S/C17H24O3/c1-5-7-19-15-9-12-13(10-16(15)20-8-6-2)17(3,4)11-14(12)18/h9-10H,5-8,11H2,1-4H3
InChIKeyNNMDLYHUIDKTOZ-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dipropoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10084070
2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62731892
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid
CID 22345469
5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalene-2-carbonitrile
CID 67848234
2,3,6,7-tetrapropoxyanthracene
CID 102343273
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 12020737
5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione
CID 135059200
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
5,8-diethoxy-3,3-dimethyl-2H-cyclopenta[a]naphthalen-1-one
CID 13184849

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one?
The IUPAC name of 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one (CID 79838210) is 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one.
What is the SMILES notation for 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one?
The canonical SMILES for 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one is CCCOc1cc2c(cc1OCCC)C(C)(C)CC2=O.
What is the InChIKey of 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one?
The InChIKey is NNMDLYHUIDKTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-7-19-15-9-12-13(10-16(15)20-8-6-2)17(3,4)11-14(12)18/h9-10H,5-8,11H2,1-4H3.
What are the key properties of 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one?
3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one has a molecular weight of 276.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one is sourced from PubChem (CID 79838210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).