(5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate

C13H14O3 — CID 174515745

IUPAC(5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate
SMILESCC(=O)OC1CCc2c1ccc(C=O)c2C
InChIInChI=1S/C13H14O3/c1-8-10(7-14)3-4-12-11(8)5-6-13(12)16-9(2)15/h3-4,7,13H,5-6H2,1-2H3
InChIKeyDHAONANTDRLUSL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.36
Rot. Bonds2

About (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate

(5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate (PubChem CID 174515745) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate.

Molecular Properties

Compound Name(5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate
PubChem CID174515745
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate
SMILESCC(=O)OC1CCc2c1ccc(C=O)c2C
InChIInChI=1S/C13H14O3/c1-8-10(7-14)3-4-12-11(8)5-6-13(12)16-9(2)15/h3-4,7,13H,5-6H2,1-2H3
InChIKeyDHAONANTDRLUSL-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Butylphthalide
CID 61361
4-Methylphthalic anhydride
CID 88069
2,4,6-Trimethylbenzoic acid methyl ester
CID 519982
Butylphthalide, (R)-
CID 9990075
(-)-3-Butylphthalide
CID 11116832
3,6-Dimethylphthalic anhydride
CID 21616
Ethyl 2,4,6-trimethylbenzoate
CID 74465
1,4-Benzenedicarboxylic acid, 2-methyl-, 1,4-dimethyl ester
CID 84245
1(3H)-Isobenzofuranone, 3-(4-methylphenyl)-
CID 2885051
Dimethyl 4-methylphthalate
CID 88370
NY 008
CID 192287
Methyl 2,3-dimethylbenzoate
CID 27000

Frequently Asked Questions

What is the IUPAC name of (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate?
The IUPAC name of (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate (CID 174515745) is (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate.
What is the SMILES notation for (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate?
The canonical SMILES for (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate is CC(=O)OC1CCc2c1ccc(C=O)c2C.
What is the InChIKey of (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate?
The InChIKey is DHAONANTDRLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-10(7-14)3-4-12-11(8)5-6-13(12)16-9(2)15/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate?
(5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate has a molecular weight of 218.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-4-methyl-2,3-dihydro-1H-inden-1-yl) acetate is sourced from PubChem (CID 174515745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).