dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate

C19H26O4 — CID 157424151

IUPACdimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate
SMILESCOC(=O)CC(c1ccc2c(c1)C(C)CC2)C(C)(C)C(=O)OC
InChIInChI=1S/C19H26O4/c1-12-6-7-13-8-9-14(10-15(12)13)16(11-17(20)22-4)19(2,3)18(21)23-5/h8-10,12,16H,6-7,11H2,1-5H3
InChIKeyBPTLVZRFSDEWRJ-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.58
Rot. Bonds5

About dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate

dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate (PubChem CID 157424151) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate
PubChem CID157424151
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namedimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate
SMILESCOC(=O)CC(c1ccc2c(c1)C(C)CC2)C(C)(C)C(=O)OC
InChIInChI=1S/C19H26O4/c1-12-6-7-13-8-9-14(10-15(12)13)16(11-17(20)22-4)19(2,3)18(21)23-5/h8-10,12,16H,6-7,11H2,1-5H3
InChIKeyBPTLVZRFSDEWRJ-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate?
The IUPAC name of dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate (CID 157424151) is dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate.
What is the SMILES notation for dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate?
The canonical SMILES for dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate is COC(=O)CC(c1ccc2c(c1)C(C)CC2)C(C)(C)C(=O)OC.
What is the InChIKey of dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate?
The InChIKey is BPTLVZRFSDEWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-12-6-7-13-8-9-14(10-15(12)13)16(11-17(20)22-4)19(2,3)18(21)23-5/h8-10,12,16H,6-7,11H2,1-5H3.
What are the key properties of dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate?
dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate has a molecular weight of 318.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate is sourced from PubChem (CID 157424151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).