2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid

C12H18O5 — CID 14383738

IUPAC2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1=C(CC(=O)O)OCCC1
InChIInChI=1S/C12H18O5/c1-12(2,3)17-11(15)8-5-4-6-16-9(8)7-10(13)14/h4-7H2,1-3H3,(H,13,14)
InChIKeyKSVZRYHWGHJMDE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.87
Rot. Bonds3

About 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid

2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid (PubChem CID 14383738) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid
PubChem CID14383738
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1=C(CC(=O)O)OCCC1
InChIInChI=1S/C12H18O5/c1-12(2,3)17-11(15)8-5-4-6-16-9(8)7-10(13)14/h4-7H2,1-3H3,(H,13,14)
InChIKeyKSVZRYHWGHJMDE-UHFFFAOYSA-N
XLogP1.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Mls000737884
CID 222209
Xylaripyone E
CID 170989623
Xylaripyone B
CID 170989633
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
Diethyl 2-(6-oxooxan-2-ylidene)propanedioate
CID 13087252
ethyl 4-hydroxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 13468644
3-[4-(Methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid
CID 89297387
4-Ethoxycarbonyl-5,6-dimethoxy-3-oxohex-4-enoic acid
CID 173129350
2-(Methoxymethyl)-3-(3-methoxypropyl)but-2-enedioic acid
CID 173552843
propyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
CID 174882451
methyl 4-ethoxy-2-methyl-6-oxo-5-(oxomethylidene)-4H-pyran-3-carboxylate
CID 175314867

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid?
The IUPAC name of 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid (CID 14383738) is 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid is CC(C)(C)OC(=O)C1=C(CC(=O)O)OCCC1.
What is the InChIKey of 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid?
The InChIKey is KSVZRYHWGHJMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2,3)17-11(15)8-5-4-6-16-9(8)7-10(13)14/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid?
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid has a molecular weight of 242.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyran-6-yl]acetic acid is sourced from PubChem (CID 14383738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).