methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate

C11H14O3 — CID 18932623

IUPACmethyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate
SMILESCOC(=O)C1OCCC2=C1CC=CC2
InChIInChI=1S/C11H14O3/c1-13-11(12)10-9-5-3-2-4-8(9)6-7-14-10/h2-3,10H,4-7H2,1H3
InChIKeyLHNOWCZCHQFEKA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.59
Rot. Bonds1

About methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate

methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate (PubChem CID 18932623) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate
PubChem CID18932623
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate
SMILESCOC(=O)C1OCCC2=C1CC=CC2
InChIInChI=1S/C11H14O3/c1-13-11(12)10-9-5-3-2-4-8(9)6-7-14-10/h2-3,10H,4-7H2,1H3
InChIKeyLHNOWCZCHQFEKA-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 11953641
methyl 3,6-dihydro-2H-pyran-2-carboxylate
CID 13756578
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355
ethyl (2R)-4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10877795
methyl (2S,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 101342640
4-Methyl-7-ethoxy-carbonyl-methoxy coumarin
CID 129730548
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553
methyl (2S,6R)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 134992928
methyl (2R,6R)-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 134995940
methyl 4,5-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 32502
Ethyl 6-methyl-2,5-dihydropyran-6-carboxylate
CID 10583282
ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10749668

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate?
The IUPAC name of methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate (CID 18932623) is methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate.
What is the SMILES notation for methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate?
The canonical SMILES for methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate is COC(=O)C1OCCC2=C1CC=CC2.
What is the InChIKey of methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate?
The InChIKey is LHNOWCZCHQFEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-13-11(12)10-9-5-3-2-4-8(9)6-7-14-10/h2-3,10H,4-7H2,1H3.
What are the key properties of methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate?
methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5,8-tetrahydro-1H-isochromene-1-carboxylate is sourced from PubChem (CID 18932623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).