1,3-dihydroxypropan-2-yl cyclopropanecarboxylate

C7H12O4 — CID 66970387

IUPAC1,3-dihydroxypropan-2-yl cyclopropanecarboxylate
SMILESO=C(OC(CO)CO)C1CC1
InChIInChI=1S/C7H12O4/c8-3-6(4-9)11-7(10)5-1-2-5/h5-6,8-9H,1-4H2
InChIKeyHYRKQBILWQOAMQ-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.71
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate

1,3-dihydroxypropan-2-yl cyclopropanecarboxylate (PubChem CID 66970387) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl cyclopropanecarboxylate
PubChem CID66970387
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1,3-dihydroxypropan-2-yl cyclopropanecarboxylate
SMILESO=C(OC(CO)CO)C1CC1
InChIInChI=1S/C7H12O4/c8-3-6(4-9)11-7(10)5-1-2-5/h5-6,8-9H,1-4H2
InChIKeyHYRKQBILWQOAMQ-UHFFFAOYSA-N
XLogP-0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl cyclopropanecarboxylate
CID 550170
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tridecan-3-yl cyclopropanecarboxylate
CID 549494
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
hydroxymethyl 4-methylcyclohexane-1-carboxylate
CID 137371727
hydroxymethyl cyclobutanecarboxylate
CID 137371714
(1-hydroxy-3-methoxypropyl) cyclopropanecarboxylate
CID 156741867
1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 98153394
4-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262315
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate?
The IUPAC name of 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate (CID 66970387) is 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate is O=C(OC(CO)CO)C1CC1.
What is the InChIKey of 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate?
The InChIKey is HYRKQBILWQOAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c8-3-6(4-9)11-7(10)5-1-2-5/h5-6,8-9H,1-4H2.
What are the key properties of 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate?
1,3-dihydroxypropan-2-yl cyclopropanecarboxylate has a molecular weight of 160.17 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl cyclopropanecarboxylate is sourced from PubChem (CID 66970387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).