dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate

C16H20O5 — CID 102101101

IUPACdimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(CCCO)cc2C1
InChIInChI=1S/C16H20O5/c1-20-14(18)16(15(19)21-2)9-12-6-5-11(4-3-7-17)8-13(12)10-16/h5-6,8,17H,3-4,7,9-10H2,1-2H3
InChIKeyZZOIXRIXEWIDNA-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.04
Rot. Bonds5

About dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate

dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 102101101) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID102101101
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(CCCO)cc2C1
InChIInChI=1S/C16H20O5/c1-20-14(18)16(15(19)21-2)9-12-6-5-11(4-3-7-17)8-13(12)10-16/h5-6,8,17H,3-4,7,9-10H2,1-2H3
InChIKeyZZOIXRIXEWIDNA-UHFFFAOYSA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356
3-[4-[(1-methoxycyclopropyl)methyl]phenyl]propan-1-ol
CID 117117603
5-(hydroxymethyl)-2-methyl-1,3-dihydroindene-2-carboxamide
CID 158071360
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)propan-1-ol
CID 105474725
methyl (2R)-2-hydroxy-5-methyl-1,3-dihydroindene-2-carboxylate
CID 125481919
[2,2-bis(methoxymethyl)-1,3-dihydroinden-5-yl]methanol
CID 11557723
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
3-[3-bromo-4-(methoxymethyl)phenyl]propan-1-ol
CID 117400911
methyl 1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 116963958
3-[6-(3-hydroxypropyl)naphthalen-2-yl]propan-1-ol
CID 19907378

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate (CID 102101101) is dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccc(CCCO)cc2C1.
What is the InChIKey of dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is ZZOIXRIXEWIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-20-14(18)16(15(19)21-2)9-12-6-5-11(4-3-7-17)8-13(12)10-16/h5-6,8,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate?
dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102101101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).