2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate

C10H14O4 — CID 173342790

IUPAC2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate
SMILESCC1=CCC=C1C(=O)OCC(O)CO
InChIInChI=1S/C10H14O4/c1-7-3-2-4-9(7)10(13)14-6-8(12)5-11/h3-4,8,11-12H,2,5-6H2,1H3
InChIKeyCKRZYFOLYISACL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.16
Rot. Bonds4

About 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate

2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate (PubChem CID 173342790) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate
PubChem CID173342790
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate
SMILESCC1=CCC=C1C(=O)OCC(O)CO
InChIInChI=1S/C10H14O4/c1-7-3-2-4-9(7)10(13)14-6-8(12)5-11/h3-4,8,11-12H,2,5-6H2,1H3
InChIKeyCKRZYFOLYISACL-UHFFFAOYSA-N
XLogP0.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
2,3-dihydroxypropyl cyclodecene-1-carboxylate
CID 175925690
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
2,3-dihydroxypropyl 2,4-dihydroxy-6-methylbenzoate
CID 78088469
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
2,3-dihydroxypropyl ethyl carbonate
CID 87609123
copper;2,3-dihydroxypropyl acetate
CID 175414462
2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
CID 91007608
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
sodium 2,3-dihydroxypropyl carbonate
CID 174410448

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate (CID 173342790) is 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate is CC1=CCC=C1C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate?
The InChIKey is CKRZYFOLYISACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7-3-2-4-9(7)10(13)14-6-8(12)5-11/h3-4,8,11-12H,2,5-6H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate?
2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 5-methylcyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 173342790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).