3-hydroxypropyl cyclobutadienecarboxylate

C8H10O3 — CID 58916387

IUPAC3-hydroxypropyl cyclobutadienecarboxylate
SMILESO=C(OCCCO)C1=CC=C1
InChIInChI=1S/C8H10O3/c9-5-2-6-11-8(10)7-3-1-4-7/h1,3-4,9H,2,5-6H2
InChIKeySAHWHVNXOUUVLL-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.41
Rot. Bonds4

About 3-hydroxypropyl cyclobutadienecarboxylate

3-hydroxypropyl cyclobutadienecarboxylate (PubChem CID 58916387) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-hydroxypropyl cyclobutadienecarboxylate.

Molecular Properties

Compound Name3-hydroxypropyl cyclobutadienecarboxylate
PubChem CID58916387
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name3-hydroxypropyl cyclobutadienecarboxylate
SMILESO=C(OCCCO)C1=CC=C1
InChIInChI=1S/C8H10O3/c9-5-2-6-11-8(10)7-3-1-4-7/h1,3-4,9H,2,5-6H2
InChIKeySAHWHVNXOUUVLL-UHFFFAOYSA-N
XLogP0.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate
CID 165416683
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
CID 178022238
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl cyclobutadienecarboxylate?
The IUPAC name of 3-hydroxypropyl cyclobutadienecarboxylate (CID 58916387) is 3-hydroxypropyl cyclobutadienecarboxylate.
What is the SMILES notation for 3-hydroxypropyl cyclobutadienecarboxylate?
The canonical SMILES for 3-hydroxypropyl cyclobutadienecarboxylate is O=C(OCCCO)C1=CC=C1.
What is the InChIKey of 3-hydroxypropyl cyclobutadienecarboxylate?
The InChIKey is SAHWHVNXOUUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c9-5-2-6-11-8(10)7-3-1-4-7/h1,3-4,9H,2,5-6H2.
What are the key properties of 3-hydroxypropyl cyclobutadienecarboxylate?
3-hydroxypropyl cyclobutadienecarboxylate has a molecular weight of 154.17 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl cyclobutadienecarboxylate is sourced from PubChem (CID 58916387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).