methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate

C11H16O3 — CID 130128551

IUPACmethyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate
SMILESCOC(=O)C1CCC2=C(CC(O)C2)C1
InChIInChI=1S/C11H16O3/c1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8/h8,10,12H,2-6H2,1H3
InChIKeyFCNGDTCSMLODPC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds1

About methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate

methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate (PubChem CID 130128551) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate
PubChem CID130128551
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate
SMILESCOC(=O)C1CCC2=C(CC(O)C2)C1
InChIInChI=1S/C11H16O3/c1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8/h8,10,12H,2-6H2,1H3
InChIKeyFCNGDTCSMLODPC-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 14113173
Methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate
CID 102176837
rac-(1R,1aR,4S,6aS)-Ethyl 4-carboxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 139068242
methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
CID 139095686
Methyl 2-(3-hydroxy-2-pentylcyclopent-2-en-1-yl)acetate
CID 165364868
tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate
CID 101213244
ethyl 3-(2-hydroxy-10-methyl-2,3,4,5,6,7,8,9,10,11-decahydro-1H-cyclopenta[10]annulen-5-yl)-5-methylcyclohexane-1-carboxylate
CID 16747740
7-[(1R)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636534
7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636536
7-[(1R)-2-[(3R)-3-hydroxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636712
2-[5-Hydroxy-2-(3-hydroxyoctyl)cyclopent-2-en-1-yl]acetic acid
CID 19836140
4,5,6,7-Tetrahydro-4,4,7,7-tetramethyl-2-indanecarboxylic acid
CID 22610224

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate?
The IUPAC name of methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate (CID 130128551) is methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate is COC(=O)C1CCC2=C(CC(O)C2)C1.
What is the InChIKey of methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate?
The InChIKey is FCNGDTCSMLODPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8/h8,10,12H,2-6H2,1H3.
What are the key properties of methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate?
methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 130128551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).