1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid

C14H16O4 — CID 14381305

IUPAC1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid
SMILESCCCC1c2ccccc2CC1(C(=O)O)C(=O)O
InChIInChI=1S/C14H16O4/c1-2-5-11-10-7-4-3-6-9(10)8-14(11,12(15)16)13(17)18/h3-4,6-7,11H,2,5,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyVORVBXUDDJUTEP-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.28
Rot. Bonds4

About 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid

1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid (PubChem CID 14381305) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid.

Molecular Properties

Compound Name1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid
PubChem CID14381305
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid
SMILESCCCC1c2ccccc2CC1(C(=O)O)C(=O)O
InChIInChI=1S/C14H16O4/c1-2-5-11-10-7-4-3-6-9(10)8-14(11,12(15)16)13(17)18/h3-4,6-7,11H,2,5,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyVORVBXUDDJUTEP-UHFFFAOYSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-benzoyl-1,3-dihydroindene-2-carboxylic acid
CID 174615307
1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroindene-2-carboxylic acid
CID 118703190
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid
CID 174970929
2-(2-methylpropyl)-1,3-dihydroindene-2-carboxylic acid
CID 65407568
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 66396479
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 79429686
1-(4-propyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 123574710
2-ethyl-1H-naphthalene-2-carboxylic acid
CID 152740834
2-(1a,6-dihydro-1H-cyclopropa[a]inden-6a-yl)-2-methylpropanoic acid
CID 11413282
2,2-dipropyl-1,3-dihydroinden-1-amine
CID 156711835
2-[ethyl(methyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 82236410

Frequently Asked Questions

What is the IUPAC name of 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid?
The IUPAC name of 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid (CID 14381305) is 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid.
What is the SMILES notation for 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid?
The canonical SMILES for 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid is CCCC1c2ccccc2CC1(C(=O)O)C(=O)O.
What is the InChIKey of 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid?
The InChIKey is VORVBXUDDJUTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-5-11-10-7-4-3-6-9(10)8-14(11,12(15)16)13(17)18/h3-4,6-7,11H,2,5,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid?
1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,3-dihydroindene-2,2-dicarboxylic acid is sourced from PubChem (CID 14381305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).