butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate

C16H22O3 — CID 177152790

IUPACbutyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate
SMILESCCCCOC(=O)c1c(C)c(C)c(O)c2c1CCC2
InChIInChI=1S/C16H22O3/c1-4-5-9-19-16(18)14-10(2)11(3)15(17)13-8-6-7-12(13)14/h17H,4-9H2,1-3H3
InChIKeyYXWHZWPMOIILOY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.45
Rot. Bonds4

About butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate

butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate (PubChem CID 177152790) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namebutyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate
PubChem CID177152790
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namebutyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate
SMILESCCCCOC(=O)c1c(C)c(C)c(O)c2c1CCC2
InChIInChI=1S/C16H22O3/c1-4-5-9-19-16(18)14-10(2)11(3)15(17)13-8-6-7-12(13)14/h17H,4-9H2,1-3H3
InChIKeyYXWHZWPMOIILOY-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
CID 176829282
butyl 6-azido-2-hydroxy-3-methylbenzoate
CID 118639536
butyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78915216
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
CID 56971607
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
butyl 4-fluoro-3-methylbenzoate
CID 63297434

Frequently Asked Questions

What is the IUPAC name of butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate?
The IUPAC name of butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate (CID 177152790) is butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate.
What is the SMILES notation for butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate?
The canonical SMILES for butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate is CCCCOC(=O)c1c(C)c(C)c(O)c2c1CCC2.
What is the InChIKey of butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate?
The InChIKey is YXWHZWPMOIILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-5-9-19-16(18)14-10(2)11(3)15(17)13-8-6-7-12(13)14/h17H,4-9H2,1-3H3.
What are the key properties of butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate?
butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate is sourced from PubChem (CID 177152790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).