2-methylpropane-1,3-diol;oxolane-2-carboxylic acid

C9H18O5 — CID 159609797

IUPAC2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
SMILESCC(CO)CO.O=C(O)C1CCCO1
InChIInChI=1S/C5H8O3.C4H10O2/c6-5(7)4-2-1-3-8-4;1-4(2-5)3-6/h4H,1-3H2,(H,6,7);4-6H,2-3H2,1H3
InChIKeyMMNOYOBTOWHBLV-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.14
Rot. Bonds3

About 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid

2-methylpropane-1,3-diol;oxolane-2-carboxylic acid (PubChem CID 159609797) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
PubChem CID159609797
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
SMILESCC(CO)CO.O=C(O)C1CCCO1
InChIInChI=1S/C5H8O3.C4H10O2/c6-5(7)4-2-1-3-8-4;1-4(2-5)3-6/h4H,1-3H2,(H,6,7);4-6H,2-3H2,1H3
InChIKeyMMNOYOBTOWHBLV-UHFFFAOYSA-N
XLogP-0.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

oxolane-2-carboxylic acid;silver
CID 160678639
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
N-(3-hydroxy-2-methylpropyl)oxolane-2-carboxamide
CID 65037062
hexane;methanol;oxolane-2-carboxylic acid
CID 70354682
(2R)-oxolane-2-carbonyl chloride;(2R)-oxolane-2-carboxylic acid
CID 87727117
dichlorocobalt;oxolane-2-carboxylic acid
CID 70626660
(2R)-N-[(2S)-1-hydroxypropan-2-yl]oxolane-2-carboxamide
CID 39236427
(2R)-N-(5-hydroxy-4-methylpentyl)oxolane-2-carboxamide
CID 103861771
bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride
CID 157205388
(2S)-N-(1-hydroxy-3-methylbutan-2-yl)oxolane-2-carboxamide
CID 104856123
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
(2R)-2-(oxolane-2-carbonylamino)propanoic acid
CID 20848014

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid?
The IUPAC name of 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid (CID 159609797) is 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid.
What is the SMILES notation for 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid?
The canonical SMILES for 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid is CC(CO)CO.O=C(O)C1CCCO1.
What is the InChIKey of 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid?
The InChIKey is MMNOYOBTOWHBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C4H10O2/c6-5(7)4-2-1-3-8-4;1-4(2-5)3-6/h4H,1-3H2,(H,6,7);4-6H,2-3H2,1H3.
What are the key properties of 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid?
2-methylpropane-1,3-diol;oxolane-2-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1,3-diol;oxolane-2-carboxylic acid is sourced from PubChem (CID 159609797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).